American Mineralogist Crystal Structure Database

90 matching records for this search.

Orthopyroxene
 
Domeneghetti M C, Tazzoli V, Ballaran T B, Molin G M
Download am/vol81/AM81_842.pdf
American Mineralogist 81 (1996) 842-846
Orthopyroxene from the Serra de Mage meteorite: A structure-refinement procedure
for a Pbca phase coexisting with a C2/c exsolved phase
Sample Opx SDM N.13, natural
_database_code_amcsd 0001805
18.316 8.907 5.218 90 90 90 Pbca
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiA  .22851 .65945  .5520 .993  .0066  .0063  .0034 -.0006 -.0004  .0003
AlA  .22851 .65945  .5520 .014  .0066  .0063  .0034 -.0006 -.0004  .0003
SiB  .47401 .33650  .7950 .993  .0064  .0058  .0031  .0002 -.0004 -.0001
AlB  .47401 .33650  .7950 .014  .0064  .0058  .0031  .0002 -.0004 -.0001
O1A   .3161  .8380  .0440       .0077  .0086  .0043 -.0002  .0003  .0001
O1B   .5625  .3370  .7957       .0057  .0088  .0045 -.0001 -.0018  .0011
O2A   .3111  .5003  .0539       .0098  .0081  .0067 -.0016 -.0028  .0004
O2B   .4341  .4852  .6976       .0112  .0087  .0071  .0017  .0004  .0017
O3A   .1976  .7686  .3243       .0096  .0124  .0061  .0016 -.0003  .0035
O3B   .4473  .2022  .5935       .0105  .0113  .0067 -.0006 -.0006 -.0030
Mg1  .37537 .65467  .8743 .897  .0084  .0071  .0035 -.0001 -.0006  .0003
Fe1  .37537 .65467  .8743 .091  .0084  .0071  .0035 -.0001 -.0006  .0003
Mn1  .37537 .65467  .8743 .003  .0084  .0071  .0035 -.0001 -.0006  .0003
Cr1  .37537 .65467  .8743 .004  .0084  .0071  .0035 -.0001 -.0006  .0003
Ti1  .37537 .65467  .8743 .005  .0084  .0071  .0035 -.0001 -.0006  .0003
Mg2  .37799 .48326 .36791 .237  .0103  .0096  .0042 -.0012 -.0022  .0000
Fe2  .37799 .48326 .36791 .704  .0103  .0096  .0042 -.0012 -.0022  .0000
Mn2  .37799 .48326 .36791 .023  .0103  .0096  .0042 -.0012 -.0022  .0000
Ca2  .37799 .48326 .36791 .036  .0103  .0096  .0042 -.0012 -.0022  .0000
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View JMOL 3-D Structure (permalink)
 
Orthopyroxene
 
Domeneghetti M C, Tazzoli V, Ballaran T B, Molin G M
Download am/vol81/AM81_842.pdf
American Mineralogist 81 (1996) 842-846
Orthopyroxene from the Serra de Mage meteorite: A structure-refinement
procedure for a Pbca phase coexisting with a C2/c exsolved phase
Sample Opx SDM N.7, heated
_database_code_amcsd 0001806
18.320 8.917 5.219 90 90 90 Pbca
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiA  .22838 .65955  .5514 .993  .0051  .0056  .0041 -.0007 -.0008  .0001
AlA  .22838 .65955  .5514 .014  .0051  .0056  .0041 -.0007 -.0008  .0001
SiB  .47386 .33637  .7946 .993  .0050  .0049  .0043  .0006 -.0001  .0004
AlB  .47386 .33637  .7946 .014  .0050  .0049  .0043  .0006 -.0001  .0004
O1A  .31602  .8387  .0412       .0064  .0078  .0063  .0001  .0001 -.0001
O1B  .56216  .3379  .7951       .0047  .0087  .0068 -.0001 -.0007  .0003
O2A  .31132  .4996  .0517       .0092  .0076  .0074 -.0017 -.0012  .0020
O2B  .43368  .4840  .6951       .0084  .0090  .0077  .0011 -.0007  .0014
O3A  .19772  .7698  .3246       .0077  .0114  .0074 -.0004 -.0012  .0035
O3B  .44762  .2012  .5940       .0084  .0102  .0075 -.0009 -.0010 -.0030
Mg1  .37563 .65440  .8726 .764  .0069  .0061  .0052 -.0002 -.0009  .0002
Fe1  .37563 .65440  .8726 .220  .0069  .0061  .0052 -.0002 -.0009  .0002
Mn1  .37563 .65440  .8726 .007  .0069  .0061  .0052 -.0002 -.0009  .0002
Cr1  .37563 .65440  .8726 .004  .0069  .0061  .0052 -.0002 -.0009  .0002
Ti1  .37563 .65440  .8726 .005  .0069  .0061  .0052 -.0002 -.0009  .0002
Mg2  .37780 .48378 .36644 .364  .0091  .0096  .0068 -.0011 -.0025 -.0002
Fe2  .37780 .48378 .36644 .581  .0091  .0096  .0068 -.0011 -.0025 -.0002
Mn2  .37780 .48378 .36644 .019  .0091  .0096  .0068 -.0011 -.0025 -.0002
Ca2  .37780 .48378 .36644 .036  .0091  .0096  .0068 -.0011 -.0025 -.0002
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View JMOL 3-D Structure (permalink)
 
Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: room pressure
_database_code_amcsd 0002884
7.886 16.659 5.671 90 90 90 Ccmm
atom      x     y     z occ  Uiso
SiT1 .13406 .1660   .25 .94 .0072
AlT1 .13406 .1660   .25 .06 .0072
FeT2  .3925     0   .25 .84 .0173
LiT2  .3925     0   .25 .03 .0173
ZnT2  .3925     0   .25 .01 .0173
MnT2  .3925     0   .25 .01 .0173
AlM1     .5 .1752     0 .97 .0077
FeM1     .5 .1752     0 .01 .0077
MgM1     .5 .1752     0 .02 .0077
AlM2  .2633 .4105   .25 .97 .0086
FeM2  .2633 .4105   .25 .01 .0086
MgM2  .2633 .4105   .25 .02 .0086
AlM3      0     0     0 .87  .008
MgM3      0     0     0 .13  .008
FeM4     .5     0     0 .84   .02
ZnM4     .5     0     0 .01   .02
LiM4     .5     0     0 .03   .02
MnM4     .5     0     0 .01   .02
O1    .2349     0 .9658     .0105
O2    .2550 .1613 .0153     .0084
O3    .0016 .0891   .25     .0107
O4    .0213 .2492   .25     .0086
O5    .5268 .1001   .25     .0083
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 2.48 GPa
_database_code_amcsd 0002885
7.848 16.580 5.641 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1333 .1665   .25 .94 .0061
AlT1 .1333 .1665   .25 .06 .0061
FeT2 .3927     0   .25 .84  .021
LiT2 .3927     0   .25 .03  .021
ZnT2 .3927     0   .25 .01  .021
MnT2 .3927     0   .25 .01  .021
AlM1    .5 .1755     0 .97 .0047
FeM1    .5 .1755     0 .01 .0047
MgM1    .5 .1755     0 .02 .0047
AlM2 .2636 .4099   .25 .97  .007
FeM2 .2636 .4099   .25 .01  .007
MgM2 .2636 .4099   .25 .02  .007
AlM3     0     0     0 .87  .008
MgM3     0     0     0 .13  .008
FeM4    .5     0     0 .84  .001
ZnM4    .5     0     0 .01  .001
LiM4    .5     0     0 .03  .001
MnM4    .5     0     0 .01  .001
O1   .2342     0  .966      .009
O2   .2544 .1623  .015      .005
O3   .0021 .0892   .25      .005
O4   .0219 .2489   .25      .004
O5   .5263 .1010   .25      .006
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 4.15 GPa
_database_code_amcsd 0002886
7.820 16.510 5.626 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1339 .1661   .25 .94 .0071
AlT1 .1339 .1661   .25 .06 .0071
FeT2 .3925     0   .25 .84  .021
LiT2 .3925     0   .25 .03  .021
ZnT2 .3925     0   .25 .01  .021
MnT2 .3925     0   .25 .01  .021
AlM1    .5 .1757     0 .97  .006
FeM1    .5 .1757     0 .01  .006
MgM1    .5 .1757     0 .02  .006
AlM2 .2636 .4100   .25 .97  .010
FeM2 .2636 .4100   .25 .01  .010
MgM2 .2636 .4100   .25 .02  .010
AlM3     0     0     0 .87  .005
MgM3     0     0     0 .13  .005
FeM4    .5     0     0 .84  .005
ZnM4    .5     0     0 .01  .005
LiM4    .5     0     0 .03  .005
MnM4    .5     0     0 .01  .005
O1    .235     0  .968      .012
O2   .2540 .1603 .0147      .010
O3    .002 .0889   .25      .009
O4    .022 .2493   .25      .009
O5   .5276 .1006   .25      .008
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 5.43 GPa
_database_code_amcsd 0002887
7.814 16.480 5.617 90 90 90 Ccmm
atom     x     y     z occ Uiso
SiT1 .1342 .1667   .25 .94 .006
AlT1 .1342 .1667   .25 .06 .006
FeT2 .3926     0   .25 .84 .016
LiT2 .3926     0   .25 .03 .016
ZnT2 .3926     0   .25 .01 .016
MnT2 .3926     0   .25 .01 .016
AlM1    .5 .1757     0 .97 .008
FeM1    .5 .1757     0 .01 .008
MgM1    .5 .1757     0 .02 .008
AlM2 .2631 .4103   .25 .97 .009
FeM2 .2631 .4103   .25 .01 .009
MgM2 .2631 .4103   .25 .02 .009
AlM3     0     0     0 .87 .009
MgM3     0     0     0 .13 .009
FeM4    .5     0     0 .84  .06
ZnM4    .5     0     0 .01  .06
LiM4    .5     0     0 .03  .06
MnM4    .5     0     0 .01  .06
O1    .235     0  .968     .009
O2   .2558 .1630  .014     .003
O3    .001  .087   .25     .003
O4    .018  .247   .25     .007
O5    .527  .100   .25     .006
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 6.84 GPa
_database_code_amcsd 0002888
7.792 16.465 5.599 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1335 .1668   .25 .94 .0046
AlT1 .1335 .1668   .25 .06 .0046
FeT2 .3935     0   .25 .84  .016
LiT2 .3935     0   .25 .03  .016
ZnT2 .3935     0   .25 .01  .016
MnT2 .3935     0   .25 .01  .016
AlM1    .5 .1760     0 .97  .008
FeM1    .5 .1760     0 .01  .008
MgM1    .5 .1760     0 .02  .008
AlM2 .2638 .4105   .25 .97  .009
FeM2 .2638 .4105   .25 .01  .009
MgM2 .2638 .4105   .25 .02  .009
AlM3     0     0     0 .87  .009
MgM3     0     0     0 .13  .009
FeM4    .5     0     0 .84   .04
ZnM4    .5     0     0 .01   .04
LiM4    .5     0     0 .03   .04
MnM4    .5     0     0 .01   .04
O1    .236     0  .969      .011
O2   .2552 .1629  .014      .003
O3   .0018  .087   .25      .003
O4    .016  .246   .25      .005
O5    .526  .099   .25      .004
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 8.74 GPa
_database_code_amcsd 0002889
7.779 16.416 5.586 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1336 .1665   .25 .94 .0069
AlT1 .1336 .1665   .25 .06 .0069
FeT2 .3935     0   .25 .84  .018
LiT2 .3935     0   .25 .03  .018
ZnT2 .3935     0   .25 .01  .018
MnT2 .3935     0   .25 .01  .018
AlM1    .5 .1752     0 .97  .009
FeM1    .5 .1752     0 .01  .009
MgM1    .5 .1752     0 .02  .009
AlM2 .2637 .4098   .25 .97 .0089
FeM2 .2637 .4098   .25 .01 .0089
MgM2 .2637 .4098   .25 .02 .0089
AlM3     0     0     0 .87  .006
MgM3     0     0     0 .13  .006
FeM4    .5     0     0 .84  .001
ZnM4    .5     0     0 .01  .001
LiM4    .5     0     0 .03  .001
MnM4    .5     0     0 .01  .001
O1    .238     0  .970      .009
O2   .2546 .1614 .0137      .007
O3   .0019 .0870   .25      .003
O4    .017 .2472   .25      .009
O5   .5237  .098   .25      .007
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Pigeonite
Download hom/pigeonite.pdf
Nestola F, Tribaudino M, Ballaran T B
Download am/vol89/AM89_189.pdf
American Mineralogist 89 (2004) 189-196
High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
Sample: P = 0 GPa
_database_code_amcsd 0003197
9.646 8.842 5.201 90 108.35 90 P2_1/c
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .2553 .0174 .2223 .85  1.7  .0210  .0196  .0174  .0043 -.0059  .0042
CaM2 .2553 .0174 .2223 .15  1.7  .0210  .0196  .0174  .0043 -.0059  .0042
MgM1 .2509 .6538 .2217      .71
SiTA .0424 .3409 .2873      .62
SiTB .5505 .8378 .2329      .65
O1A  .8671 .3394  .178      .78
O2A  .1207 .5016  .324      .79
O3A  .1067 .2738  .600      .80
O1B  .3739 .8398  .128      .79
O2B  .6307 .9852  .381     1.26
O3B  .6047 .7009  .467     1.03
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Pigeonite
Download hom/pigeonite.pdf
Nestola F, Tribaudino M, Ballaran T B
Download am/vol89/AM89_189.pdf
American Mineralogist 89 (2004) 189-196
High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
Sample: P = 2.6 GPa
_database_code_amcsd 0003198
9.546 8.732 5.149 90 108.12 90 P2_1/c
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .2562 .0196 .2202 .85  1.1  .0117  .0192  .0110  .0062  .0053  .0040
CaM2 .2562 .0196 .2202 .15  1.1  .0117  .0192  .0110  .0062  .0053  .0040
MgM1 .2504 .6552 .2216      .75
SiTA .0422 .3415 .2862      .66
SiTB .5520 .8387 .2281      .72
O1A  .8656 .3394  .182      .79
O2A  .1206 .5034  .319       .7
O3A  .1054 .2748  .600      1.0
O1B  .3735 .8383 .1265       .8
O2B  .6293 .9861  .382      1.3
O3B  .6062 .6986  .458       .9
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Pigeonite
Download hom/pigeonite.pdf
Nestola F, Tribaudino M, Ballaran T B
Download am/vol89/AM89_189.pdf
American Mineralogist 89 (2004) 189-196
High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
Sample: P = 4.5 GPa
_database_code_amcsd 0003199
9.523 8.700 5.136 90 107.80 90 P2_1/c
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .2562 .0204 .2179 .85  1.2  .0150  .0158  .0106  .0020 -.0012  .0052
CaM2 .2562 .0204 .2179 .15  1.2  .0150  .0158  .0106  .0020 -.0012  .0052
MgM1 .2514 .6559 .2192      .63
SiTA .0416 .3424 .2866      .54
SiTB .5516 .8381 .2289      .57
O1A   .865 .3401  .182      .79
O2A  .1194 .5051  .318      .63
O3A  .1076 .2756  .603      .87
O1B  .3752 .8389  .124      .71
O2B  .6321 .9871  .383     1.03
O3B  .6086 .6961  .455      .87
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Pigeonite
Download hom/pigeonite.pdf
Nestola F, Tribaudino M, Ballaran T B
Download am/vol89/AM89_189.pdf
American Mineralogist 89 (2004) 189-196
High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
Sample: P = 6.2 GPa
_database_code_amcsd 0003200
9.291 8.679 4.963 90 102.22 90 C2/c
atom      x      y      z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2      0  .2789    .25 .85   .8  .0093  .0147  .0073      0  .0017      0
CaM2      0  .2789    .25 .15   .8  .0093  .0147  .0073      0  .0017      0
MgM1      0  .9065    .25      .55
SiT   .2976  .0918  .2139      .49
O1    .1214  .0905   .139      .63
O2    .3764  .2391   .364      .83
O3    .3546  .0562   .925      .69
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 0.0001 GPa in air
_database_code_amcsd 0003529
9.5909 9.5909 6.5339 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0 .64292 .79 .01583
Ba2       .5     .0  .5938 .15  .0138
SiT1      .0     .0     .0 .60 .00933
AlT1      .0     .0     .0 .40 .00933
SiT2 -.17347 .09318 .38107 .61 .00934
AlT2 -.17347 .09318 .38107 .39 .00934
O1    .17297 .32703 .62436     .01337
O23  -.04481 .19643 .46501     .01664
O45  -.13667 .03769 .14424     .01659
Wat1  .17659 .32341  .1461 .79  .0310
Wat2  .37786 .12214 -.0251 .98  .0581
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 0.0001 GPa in diamond cell
_database_code_amcsd 0003530
9.5909 9.5909 6.5339 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0  .6448 .76  .0193
Ba2       .5     .0  .5938 .15  .0269
SiT1      .0     .0     .0 .60  .0148
AlT1      .0     .0     .0 .40  .0148
SiT2 -.17337 .09321 .38132 .61 .01698
AlT2 -.17337 .09321 .38132 .39 .01698
O1    .17285 .32715  .6195      .0209
O23  -.04456  .1945  .4665      .0227
O45   -.1364 .03823  .1456      .0219
Wat1   .1786  .3213  .1405 .74  .0376
Wat2   .3740  .1259 -.0192 .92   .066
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 2.285 GPa
_database_code_amcsd 0003531
9.4669 9.4669 6.4765 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0 .64407 .84  .0156
Ba2       .5     .0   .599 .04   .035
SiT1      .0     .0     .0 .60  .0185
AlT1      .0     .0     .0 .40  .0185
SiT2 -.17650 .08882 .38125 .61 .01860
AlT2 -.17650 .08882 .38125 .39 .01860
O1    .16745 .33255  .6277      .0179
O23  -.05014 .19435  .4589      .0229
O45  -.14302 .03088  .1435      .0242
Wat1   .1793  .3206  .1552 .74  .0160
Wat2   .3774  .1225 -.0136 .92  .0499
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 4.611 GPa
_database_code_amcsd 0003532
9.3466 9.3466 6.42705 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0 .64515 .89 .01287
SiT1      .0     .0     .0 .60  .0170
AlT1      .0     .0     .0 .40  .0170
SiT2 -.17921 .08614 .38026 .61  .0139
AlT2 -.17921 .08614 .38026 .39  .0139
O1     .1588  .3411  .6303      .0153
O23   -.0508  .1909  .4544      .0236
O45   -.1480  .0230  .1438      .0203
Wat1   .1851  .3148  .1613 .74  .0106
Wat2   .3757  .1243 -.0170 .92  .0446
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Wadsleyite
Download hom/wadsleyite.pdf
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
Download am/vol90/AM90_61.pdf
American Mineralogist 90 (2005) 61-70
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
Sample: ~150 wt ppm H2O
_database_code_amcsd 0003663
5.6998 11.4383 8.2573 90 90 90 Imma
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00440  .0047  .0036  .0049      0       0 -.00038
Mg2       0    .25 .97029 .00437  .0052  .0040  .0039      0       0       0
Mg3     .25 .12748    .25 .00470  .0042  .0044  .0056      0 -.00087       0
Si        0 .11978 .61685 .00305 .00302 .00288 .00324      0       0  .00018
O1        0    .25 .21689 .00441  .0044  .0040  .0048      0       0       0
O2        0    .25 .71691 .00473  .0066  .0032  .0043      0       0       0
O3        0 .98983 .25540 .00504  .0057  .0049  .0046      0       0   .0011
O4   .26133 .12261 .99250 .00473  .0045  .0049  .0048  .0000  .00080   .0001
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Wadsleyite
Download hom/wadsleyite.pdf
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
Download am/vol90/AM90_61.pdf
American Mineralogist 90 (2005) 61-70
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
Sample: ~3200 wt ppm H2O
_database_code_amcsd 0003664
5.6941 11.4597 8.2556 90 90 90 Imma
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00647  .0068  .0049  .0077      0       0  .00015
Mg2       0    .25 .97035 .00547  .0064  .0048  .0052      0       0       0
Mg3     .25 .12650    .25 .00571  .0050  .0064  .0057      0 -.00072       0
Si        0 .12011 .61651 .00367 .00348 .00373 .00379      0       0  .00003
O1        0    .25 .21848 .00600  .0048  .0064  .0068      0       0       0
O2        0    .25 .71663 .00541  .0077  .0042  .0044      0       0       0
O3        0 .98934 .25571 .00579  .0068  .0055  .0050      0       0   .0011
O4   .26098 .12288 .99297 .00559  .0049  .0060  .0058  .0000  .00087   .0001
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Wadsleyite
Download hom/wadsleyite.pdf
Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
Download am/vol90/AM90_61.pdf
American Mineralogist 90 (2005) 61-70
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
Sample: ~9600 wt ppm H2O
_database_code_amcsd 0003665
5.6890 11.4830 8.2527 90 90 90 Imma
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00804  .0093  .0049  .0099      0       0   .0009
Mg2       0    .25 .97013 .00584  .0073  .0048  .0054      0       0       0
Mg3     .25 .12516    .25 .00660  .0054  .0084  .0060      0 -.00077       0
Si        0 .12033 .61619 .00460 .00479 .00470 .00432      0       0 -.00017
O1        0    .25 .21995 .00702  .0051  .0084  .0076      0       0       0
O2        0    .25 .71649 .00622  .0085  .0061  .0040      0       0       0
O3        0 .98863 .25578 .00663  .0068  .0074  .0058      0       0   .0007
O4   .26092 .12317 .99359 .00615  .0056  .0067  .0062  .0003  .00071   .0003
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = .0001 GPa uncompressed
_database_code_amcsd 0003750
13.335 13.335 22.823 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0  .1403  .77  .023
Ca2       0      0  .2844  .23  .059
K4        0      0   .431  .24   .14
Na5       0      0     .5   .3  .005
Si1   .0002  .2323 .07008 .637 .0149
Al1   .0002  .2323 .07008 .363 .0149
Si2   .2391      0     .5 .797 .0134
Al2   .2391      0     .5 .203 .0134
O1    .0349  .3500  .1081      .0323
O2    .0915 -.0915  .0835       .028
O3    .1288 -.1288 -.0919       .030
O4    .2630      0      0       .033
O5    .2225 -.2225  .1796       .031
Wat1  .1533  .0766  .2107       .059
Wat2  .1218   .243  .2854       .159
Wat3   .158   .079  .3496       .173
Wat4   .210   .421   .287  .13   .04
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = .79 GPa
_database_code_amcsd 0003751
13.196 13.196 22.895 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0   .136  .65  .026
Ca2       0      0   .280  .49   .04
K4        0      0   .437  .28   .01
Na5       0      0     .5   .4   .08
Si1   .0004  .2347  .0678 .637  .012
Al1   .0004  .2347  .0678 .363  .012
Si2   .2422      0     .5 .797  .006
Al2   .2422      0     .5 .203  .006
O1     .028   .348  .1085       .043
O2    .0976 -.0975   .078       .041
O3    .1281 -.1281  -.086       .033
O4     .273      0      0       .029
O5    .2196 -.2196  .1743       .014
Wat1   .152   .076   .201       .042
Wat2   .119   .239   .285        .08
Wat3   .156   .078   .354        .07
Wat4   .219   .438   .286  .13   .01
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = 3.0 GPa
_database_code_amcsd 0003752
13.000 13.000 22.676 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0   .134  .64  .027
Ca2       0      0   .276  .64  .033
K4        0      0   .422  .28   .01
Na5       0      0     .5   .5   .04
Si1   .0005  .2365  .0668 .637  .013
Al1   .0005  .2365  .0668 .363  .013
Si2   .2438      0     .5 .797  .008
Al2   .2438      0     .5 .203  .008
O1     .024   .346  .1092       .079
O2    .1004 -.1004   .077       .053
O3    .1269 -.1269  -.083       .039
O4     .274      0      0       .038
O5    .2182 -.2182  .1719       .017
Wat1   .153  .0763   .202       .021
Wat2   .118   .237   .291       .048
Wat3   .158   .079   .355        .07
Wat4   .228   .456   .267  .12   .02
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = .0001 GPa decompressed
_database_code_amcsd 0003753
13.327 13.327 22.861 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0  .1364  .77  .031
Ca2       0      0  .2815  .31  .056
K4        0      0   .444  .25  .066
Na5       0      0     .5   .1   .01
Si1  -.0003  .2335 .06896 .637 .0160
Al1  -.0003  .2335 .06896 .363 .0160
Si2   .2399      0     .5 .797 .0145
Al2   .2399      0     .5 .203 .0145
O1    .0334  .3500  .1080       .035
O2    .0925 -.0925  .0816       .032
O3    .1285 -.1285 -.0899       .035
O4    .2687      0      0       .034
O5    .2219 -.2219  .1783       .034
Wat1  .1528  .0764  .2093       .060
Wat2  .1207   .241  .2866       .133
Wat3   .156   .078  .3523       .142
Wat4   .210   .420  .2871  .24  .028
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Analcime
Download hom/analcime.pdf
Gatta G D, Nestola F, Ballaran T B
Download am/vol91/AM91_568.pdf
American Mineralogist 91 (2006) 568-578
Elastic behavior, phase transition, and pressure induced
structural evolution of analcime
Locality: Su Marralzu, Sardinia, Italy
Sample: P = .0001 GPa in air
_database_code_amcsd 0004133
13.7065 13.7065 13.7065 90 90 90 Ia-3d
atom       x      y       z  occ  Uiso
Na      .125      0     .25 .570  .036
Si     -.125 .16224 -.08776 .699 .0119
Al     -.125 .16224 -.08776 .301 .0119
O     -.1160 .14526  .03049      .0332
Wat     .125   .125    .125       .092
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Analcime
Download hom/analcime.pdf
Gatta G D, Nestola F, Ballaran T B
Download am/vol91/AM91_568.pdf
American Mineralogist 91 (2006) 568-578
Elastic behavior, phase transition, and pressure induced
structural evolution of analcime
Locality: Su Marralzu, Sardinia, Italy
Sample: P = .0001 GPa in DAC
_database_code_amcsd 0004134
13.6999 13.6999 13.6999 90 90 90 Ia-3d
atom      x     y      z  occ  Uiso
Na     .125     0    .25 .570 .0374
Si    -.125 .1616 -.0884 .699  .012
Al    -.125 .1616 -.0884 .301  .012
O    -.1148 .1459  .0306       .025
Wat    .125  .125   .125       .091
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Analcime
Download hom/analcime.pdf
Gatta G D, Nestola F, Ballaran T B
Download am/vol91/AM91_568.pdf
American Mineralogist 91 (2006) 568-578
Elastic behavior, phase transition, and pressure induced
structural evolution of analcime
Locality: Su Marralzu, Sardinia, Italy
Sample: P = .91 GPa
_database_code_amcsd 0004135
13.6288 13.6288 13.6288 90 90 90 Ia-3d
atom      x     y      z  occ  Uiso
Na     .125     0    .25 .570 .0351
Si    -.125 .1617 -.0882 .699  .012
Al    -.125 .1617 -.0882 .301  .012
O    -.1149 .1461  .0314       .035
Wat    .125  .125   .125       .098
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Analcime
Download hom/analcime.pdf
Gatta G D, Nestola F, Ballaran T B
Download am/vol91/AM91_568.pdf
American Mineralogist 91 (2006) 568-578
Elastic behavior, phase transition, and pressure induced
structural evolution of analcime
Locality: Su Marralzu, Sardinia, Italy
Sample: P = 1.23 GPa
_database_code_amcsd 0004136
13.5574 13.5119 13.5082 89.600 89.162 90.798 P-1
atom    x    y    z  occ  Uiso
Na1  .631 .499 .729 .570  .047
Na2  .145 .965 .274 .570  .047
Na3  .864 .484 .229 .570  .047
Na4  .588 .991 .213 .570  .047
Na5  .735 .625 .495 .570  .047
Na6  .767 .849 .997 .570  .047
Na7  .263 .860 .501 .570  .047
Na8  .763 .353 .002 .570  .047
Na9  .483 .771 .618 .570  .047
Na10 .996 .258 .121 .570  .047
Na11 .017 .742 .384 .570  .047
Na12 .492 .754 .118 .570  .047
Si1  .628 .654 .895 .699 .0023
Al1  .628 .654 .895 .301 .0023
Si2  .876 .839 .583 .699 .0023
Al2  .876 .839 .583 .301 .0023
Si3  .849 .685 .097 .699 .0023
Al3  .849 .685 .097 .301 .0023
Si4  .625 .845 .402 .699 .0023
Al4  .625 .845 .402 .301 .0023
Si5  .889 .634 .668 .699 .0023
Al5  .889 .634 .668 .301 .0023
Si6  .607 .869 .834 .699 .0023
Al6  .607 .869 .834 .301 .0023
Si7  .580 .619 .352 .699 .0023
Al7  .580 .619 .352 .301 .0023
Si8  .915 .894 .177 .699 .0023
Al8  .915 .894 .177 .301 .0023
Si9  .621 .157 .088 .699 .0023
Al9  .621 .157 .088 .301 .0023
Si10 .104 .643 .584 .699 .0023
Al10 .104 .643 .584 .301 .0023
Si11 .880 .175 .905 .699 .0023
Al11 .880 .175 .905 .301 .0023
Si12 .629 .336 .575 .699 .0023
Al12 .629 .336 .575 .301 .0023
Si13 .084 .860 .669 .699 .0023
Al13 .084 .860 .669 .301 .0023
Si14 .586 .373 .149 .699 .0023
Al14 .586 .373 .149 .301 .0023
Si15 .418 .875 .343 .699 .0023
Al15 .418 .875 .343 .301 .0023
Si16 .938 .392 .837 .699 .0023
Al16 .938 .392 .837 .301 .0023
Si17 .672 .909 .612 .699 .0023
Al17 .672 .909 .612 .301 .0023
Si18 .851 .595 .882 .699 .0023
Al18 .851 .595 .882 .301 .0023
Si19 .851 .922 .377 .699 .0023
Al19 .851 .922 .377 .301 .0023
Si20 .629 .608 .114 .699 .0023
Al20 .629 .608 .114 .301 .0023
Si21 .681 .421 .356 .699 .0023
Al21 .681 .421 .356 .301 .0023
Si22 .817 .098 .123 .699 .0023
Al22 .817 .098 .123 .301 .0023
Si23 .823 .416 .634 .699 .0023
Al23 .823 .416 .634 .301 .0023
Si24 .339 .909 .134 .699 .0023
Al24 .339 .909 .134 .301 .0023
O1   .625 .849 .713       .006
O2   .894 .659 .789       .006
O3   .926 .881 .298       .006
O4   .582 .626 .229       .006
O5   .369 .634 .738       .006
O6   .887 .151 .213       .006
O7   .107 .626 .277       .006
O8   .416 .868 .219       .006
O9   .608 .859 .525       .006
O10  .863 .667 .978       .006
O11  .894 .854 .466       .006
O12  .586 .643 .007       .006
O13  .347 .646 .544       .006
O14  .856 .154 .022       .006
O15  .120 .612 .469       .006
O16  .391 .883 .026       .006
O17  .726 .583 .884       .006
O18  .787 .908 .631       .006
O19  .745 .628 .131       .006
O20  .733 .887 .359       .006
O21  .707 .109 .155       .006
O22  .196 .584 .644       .006
O23  .778 .122 .863       .006
O24  .713 .362 .660       .006
O25  .361 .974 .380       .006
O26  .882 .479 .897       .006
O27  .859 .043 .389       .006
O28  .621 .482 .097       .006
O29  .656 .534 .389       .006
O30  .857 .986 .132       .006
O31  .815 .539 .635       .006
O32  .665 .968 .872       .006
O33  .839 .726 .608       .006
O34  .659 .772 .883       .006
O35  .622 .725 .395       .006
O36  .858 .798 .134       .006
O37  .123 .763 .606       .006
O38  .620 .279 .079       .006
O39  .591 .221 .583       .006
O40  .884 .296 .897       .006
O41  .532 .624 .826       .006
O42  .963 .872 .662       .006
O43  .062 .381 .846       .006
O44  .536 .908 .359       .006
O45  .484 .877 .853       .006
O46  .997 .604 .628       .006
O47  .031 .888 .138       .006
O48  .532 .405 .604       .006
Wat1 .603 .650 .607       .047
Wat2 .099 .079 .119       .047
Wat3 .867 .637 .369       .047
Wat4 .606 .880 .109       .047
Wat5 .385 .921 .637       .047
Wat6 .874 .359 .134       .047
Wat7 .158 .843 .357       .047
Wat8 .654 .380 .861       .047
Download AMC data (View Text File)
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Analcime
Download hom/analcime.pdf
Gatta G D, Nestola F, Ballaran T B
Download am/vol91/AM91_568.pdf
American Mineralogist 91 (2006) 568-578
Elastic behavior, phase transition, and pressure induced
structural evolution of analcime
Locality: Su Marralzu, Sardinia, Italy
Sample: P = 2.12 GPa
_database_code_amcsd 0004137
13.4464 13.3657 13.3449 89.691 88.152 90.034 P-1
atom    x    y    z  occ Uiso
Na1  .550 .488 .717 .570  .04
Na2  .123 .978 .256 .570  .04
Na3  .855 .502 .238 .570  .04
Na4  .579 .966 .222 .570  .04
Na5  .750 .634 .498 .570  .04
Na6  .768 .861 .002 .570  .04
Na7  .266 .892 .504 .570  .04
Na8  .768 .345 .998 .570  .04
Na9  .496 .764 .621 .570  .04
Na10 .991 .268 .111 .570  .04
Na11 .030 .769 .396 .570  .04
Na12 .476 .736 .117 .570  .04
Si1  .629 .641 .903 .699 .002
Al1  .629 .641 .903 .301 .002
Si2  .877 .844 .577 .699 .002
Al2  .877 .844 .577 .301 .002
Si3  .854 .667 .101 .699 .002
Al3  .854 .667 .101 .301 .002
Si4  .640 .824 .385 .699 .002
Al4  .640 .824 .385 .301 .002
Si5  .883 .634 .663 .699 .002
Al5  .883 .634 .663 .301 .002
Si6  .612 .860 .815 .699 .002
Al6  .612 .860 .815 .301 .002
Si7  .574 .598 .348 .699 .002
Al7  .574 .598 .348 .301 .002
Si8  .906 .899 .163 .699 .002
Al8  .906 .899 .163 .301 .002
Si9  .605 .143 .082 .699 .002
Al9  .605 .143 .082 .301 .002
Si10 .112 .652 .604 .699 .002
Al10 .112 .652 .604 .301 .002
Si11 .886 .164 .919 .699 .002
Al11 .886 .164 .919 .301 .002
Si12 .636 .333 .579 .699 .002
Al12 .636 .333 .579 .301 .002
Si13 .072 .863 .659 .699 .002
Al13 .072 .863 .659 .301 .002
Si14 .594 .370 .157 .699 .002
Al14 .594 .370 .157 .301 .002
Si15 .426 .881 .335 .699 .002
Al15 .426 .881 .335 .301 .002
Si16 .951 .379 .820 .699 .002
Al16 .951 .379 .820 .301 .002
Si17 .666 .908 .607 .699 .002
Al17 .666 .908 .607 .301 .002
Si18 .853 .584 .886 .699 .002
Al18 .853 .584 .886 .301 .002
Si19 .859 .918 .368 .699 .002
Al19 .859 .918 .368 .301 .002
Si20 .628 .594 .121 .699 .002
Al20 .628 .594 .121 .301 .002
Si21 .682 .391 .362 .699 .002
Al21 .682 .391 .362 .301 .002
Si22 .818 .099 .148 .699 .002
Al22 .818 .099 .148 .301 .002
Si23 .831 .420 .621 .699 .002
Al23 .831 .420 .621 .301 .002
Si24 .319 .926 .141 .699 .002
Al24 .319 .926 .141 .301 .002
O1   .615 .837 .697      .005
O2   .885 .649 .784      .005
O3   .930 .872 .280      .005
O4   .555 .602 .226      .005
O5   .368 .664 .732      .005
O6   .894 .147 .222      .005
O7   .094 .620 .292      .005
O8   .398 .871 .215      .005
O9   .625 .848 .505      .005
O10  .888 .644 .986      .005
O11  .925 .881 .468      .005
O12  .593 .656 .021      .005
O13  .328 .682 .538      .005
O14  .856 .160 .042      .005
O15  .112 .612 .484      .005
O16  .368 .909 .026      .005
O17  .730 .571 .901      .005
O18  .784 .914 .619      .005
O19  .740 .638 .135      .005
O20  .739 .888 .343      .005
O21  .695 .116 .162      .005
O22  .195 .595 .661      .005
O23  .794 .124 .860      .005
O24  .724 .368 .654      .005
O25  .378 .981 .388      .005
O26  .904 .473 .890      .005
O27  .865 .039 .379      .005
O28  .640 .472 .105      .005
O29  .640 .503 .382      .005
O30  .838 .984 .117      .005
O31  .824 .538 .626      .005
O32  .686 .952 .847      .005
O33  .839 .727 .595      .005
O34  .654 .763 .882      .005
O35  .643 .702 .365      .005
O36  .870 .791 .111      .005
O37  .114 .771 .590      .005
O38  .606 .268 .085      .005
O39  .621 .212 .599      .005
O40  .918 .279 .887      .005
O41  .528 .611 .845      .005
O42  .952 .865 .672      .005
O43  .071 .394 .822      .005
O44  .550 .884 .329      .005
O45  .505 .893 .870      .005
O46  .005 .602 .646      .005
O47  .018 .911 .108      .005
O48  .534 .403 .584      .005
Wat1 .586 .585 .607       .04
Wat2 .099 .107 .113       .04
Wat3 .893 .623 .388       .04
Wat4 .617 .872 .087       .04
Wat5 .379 .913 .634       .04
Wat6 .884 .395 .131       .04
Wat7 .162 .843 .365       .04
Wat8 .655 .366 .863       .04
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Analcime
Download hom/analcime.pdf
Gatta G D, Nestola F, Ballaran T B
Download am/vol91/AM91_568.pdf
American Mineralogist 91 (2006) 568-578
Elastic behavior, phase transition, and pressure induced
structural evolution of analcime
Locality: Su Marralzu, Sardinia, Italy
Sample: P = 5.04 GPa
_database_code_amcsd 0004138
13.1605 13.0149 13.0335 90.178 86.849 88.601 P-1
atom    x    y    z  occ Uiso
Na1  .582 .453 .755 .570  .04
Na2  .134 .007 .245 .570  .04
Na3  .906 .504 .215 .570  .04
Na4  .653 .985 .196 .570  .04
Na5  .750 .627 .504 .570  .04
Na6  .759 .875 .998 .570  .04
Na7  .267 .867 .500 .570  .04
Na8  .766 .384 .997 .570  .04
Na9  .496 .746 .605 .570  .04
Na10 .983 .269 .113 .570  .04
Na11 .037 .745 .389 .570  .04
Na12 .475 .737 .096 .570  .04
Si1  .632 .636 .904 .699 .002
Al1  .632 .636 .904 .301 .002
Si2  .876 .847 .575 .699 .002
Al2  .876 .847 .575 .301 .002
Si3  .839 .691 .107 .699 .002
Al3  .839 .691 .107 .301 .002
Si4  .640 .831 .378 .699 .002
Al4  .640 .831 .378 .301 .002
Si5  .878 .626 .672 .699 .002
Al5  .878 .626 .672 .301 .002
Si6  .624 .837 .811 .699 .002
Al6  .624 .837 .811 .301 .002
Si7  .574 .599 .356 .699 .002
Al7  .574 .599 .356 .301 .002
Si8  .907 .907 .153 .699 .002
Al8  .907 .907 .153 .301 .002
Si9  .602 .149 .088 .699 .002
Al9  .602 .149 .088 .301 .002
Si10 .112 .622 .606 .699 .002
Al10 .112 .622 .606 .301 .002
Si11 .883 .171 .926 .699 .002
Al11 .883 .171 .926 .301 .002
Si12 .637 .317 .578 .699 .002
Al12 .637 .317 .578 .301 .002
Si13 .079 .864 .642 .699 .002
Al13 .079 .864 .642 .301 .002
Si14 .579 .360 .166 .699 .002
Al14 .579 .360 .166 .301 .002
Si15 .434 .881 .319 .699 .002
Al15 .434 .881 .319 .301 .002
Si16 .959 .382 .808 .699 .002
Al16 .959 .382 .808 .301 .002
Si17 .642 .903 .599 .699 .002
Al17 .642 .903 .599 .301 .002
Si18 .841 .586 .891 .699 .002
Al18 .841 .586 .891 .301 .002
Si19 .863 .918 .368 .699 .002
Al19 .863 .918 .368 .301 .002
Si20 .622 .582 .129 .699 .002
Al20 .622 .582 .129 .301 .002
Si21 .681 .387 .365 .699 .002
Al21 .681 .387 .365 .301 .002
Si22 .807 .137 .157 .699 .002
Al22 .807 .137 .157 .301 .002
Si23 .829 .416 .624 .699 .002
Al23 .829 .416 .624 .301 .002
Si24 .312 .939 .134 .699 .002
Al24 .312 .939 .134 .301 .002
O1   .629 .818 .687      .004
O2   .894 .658 .795      .004
O3   .938 .885 .270      .004
O4   .546 .596 .235      .004
O5   .374 .671 .724      .004
O6   .897 .165 .236      .004
O7   .083 .633 .309      .004
O8   .387 .871 .207      .004
O9   .606 .859 .492      .004
O10  .882 .652 .992      .004
O11  .912 .835 .449      .004
O12  .572 .624 .023      .004
O13  .314 .696 .542      .004
O14  .840 .191 .044      .004
O15  .130 .568 .494      .004
O16  .357 .909 .019      .004
O17  .724 .553 .891      .004
O18  .770 .917 .587      .004
O19  .732 .637 .145      .004
O20  .750 .877 .335      .004
O21  .685 .138 .179      .004
O22  .201 .587 .672      .004
O23  .803 .105 .867      .004
O24  .723 .358 .652      .004
O25  .402 .988 .380      .004
O26  .925 .489 .871      .004
O27  .853 .040 .402      .004
O28  .642 .459 .120      .004
O29  .642 .504 .399      .004
O30  .837 .011 .142      .004
O31  .804 .532 .669      .004
O32  .694 .938 .836      .004
O33  .848 .733 .617      .004
O34  .673 .754 .893      .004
O35  .645 .704 .364      .004
O36  .841 .816 .105      .004
O37  .093 .749 .591      .004
O38  .597 .277 .066      .004
O39  .626 .195 .601      .004
O40  .914 .286 .881      .004
O41  .544 .614 .824      .004
O42  .962 .905 .642      .004
O43  .081 .345 .805      .004
O44  .561 .885 .298      .004
O45  .503 .875 .848      .004
O46  .994 .575 .645      .004
O47  .015 .907 .080      .004
O48  .532 .383 .576      .004
Wat1 .590 .582 .616       .04
Wat2 .089 .121 .099       .04
Wat3 .911 .605 .402       .04
Wat4 .614 .860 .081       .04
Wat5 .393 .909 .635       .04
Wat6 .889 .406 .116       .04
Wat7 .159 .856 .373       .04
Wat8 .658 .334 .861       .04
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Enstatite
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Nestola F, Gatta G D, Ballaran T B
Download am/vol91/AM91_809.pdf
American Mineralogist 91 (2006) 809-815
The effect of Ca substitution on the elastic and
structural behavior of orthoenstatite
Locality: synthetic sample
Sample: P = 0.0001 GPa
_database_code_amcsd 0004153
18.2588 8.8229 5.1899 90 90 90 Pbca
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .37693 .48481 .36233 .93 .0102  .0098  .0122  .0085 -.0026 -.0016 -.0016
CaM2 .37693 .48481 .36233 .07 .0102  .0098  .0122  .0085 -.0026 -.0016 -.0016
MgM1 .37569 .65408  .8681     .0067  .0074  .0067  .0061 -.0000 -.0007  .0004
SiA  .27146 .34153 .04929     .0055
SiB  .47419 .33778  .7968     .0055
O1A  .18349  .3397  .0365     .0067
O2A  .31076  .5022  .0436     .0082
O3A  .30291  .2246  .8286     .0088
O1B  .56276  .3400  .7987     .0069
O2B  .43337  .4842  .6921     .0100
O3B  .44767  .1986  .5991     .0086
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Enstatite
Download hom/enstatite.pdf
Nestola F, Gatta G D, Ballaran T B
Download am/vol91/AM91_809.pdf
American Mineralogist 91 (2006) 809-815
The effect of Ca substitution on the elastic and
structural behavior of orthoenstatite
Locality: synthetic sample
Sample: P = 1.76 GPa
_database_code_amcsd 0004154
18.201 8.768 5.154 90 90 90 Pbca
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .3768 .4829 .3597 .93  .014   .012   .013   .016  -.003  -.004  -.005
CaM2 .3768 .4829 .3597 .07  .014   .012   .013   .016  -.003  -.004  -.005
MgM1 .3762 .6560 .8650      .007   .008   .005   .009   .002  -.001  -.000
SiA  .2710 .3411 .0448     .0064
SiB  .4740 .3376 .7999     .0064
O1A  .1830 .3406 .0340      .005
O2A  .3102 .5041 .0368      .007
O3A  .3035 .2255 .8270      .005
O1B  .5619 .3396 .8023      .010
O2B  .4337 .4864 .6852      .009
O3B  .4472 .1970 .6067      .009
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Enstatite
Download hom/enstatite.pdf
Nestola F, Gatta G D, Ballaran T B
Download am/vol91/AM91_809.pdf
American Mineralogist 91 (2006) 809-815
The effect of Ca substitution on the elastic and
structural behavior of orthoenstatite
Locality: synthetic sample
Sample: P = 3.36 GPa
_database_code_amcsd 0004155
18.093 8.750 5.127 90 90 90 Pbca
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .3772 .4823 .3548 .93  .010   .008   .013   .009  -.003   .001  -.006
CaM2 .3772 .4823 .3548 .07  .010   .008   .013   .009  -.003   .001  -.006
MgM1 .3758 .6558 .8619      .008   .006   .009   .007  -.001   -.00   .004
SiA  .2710 .3427 .0428     .0057
SiB  .4736 .3382 .8019     .0070
O1A  .1824 .3398 .0278      .007
O2A  .3099 .5042 .0344      .009
O3A  .3030 .2255 .8201      .007
O1B  .5625 .3396 .8059      .010
O2B  .4337 .4846 .6886      .006
O3B  .4467 .1945 .6052      .010
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Enstatite
Download hom/enstatite.pdf
Nestola F, Gatta G D, Ballaran T B
Download am/vol91/AM91_809.pdf
American Mineralogist 91 (2006) 809-815
The effect of Ca substitution on the elastic and
structural behavior of orthoenstatite
Locality: synthetic sample
Sample: P = 3.94 GPa
_database_code_amcsd 0004156
18.108 8.7215 5.120 90 90 90 Pbca
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .3772 .4828 .3549 .93 .0112   .004   .013   .016   .004  -.002  -.003
CaM2 .3772 .4828 .3549 .07 .0112   .004   .013   .016   .004  -.002  -.003
MgM1 .3761 .6564 .8616     .0079   .004   .006   .013  -.004  -.000   .002
SiA  .2711 .3423 .0408     .0054
SiB  .4739 .3388 .8008     .0061
O1A  .1826 .3409 .0298      .009
O2A  .3097 .5068 .0371      .008
O3A  .3036 .2258 .8208      .006
O1B  .5618 .3396 .8011      .007
O2B  .4327 .4856 .6908      .008
O3B  .4459 .1942 .6057      .006
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Enstatite
Download hom/enstatite.pdf
Nestola F, Gatta G D, Ballaran T B
Download am/vol91/AM91_809.pdf
American Mineralogist 91 (2006) 809-815
The effect of Ca substitution on the elastic and
structural behavior of orthoenstatite
Locality: synthetic sample
Sample: P = 6.25 GPa
_database_code_amcsd 0004157
18.022 8.6578 5.085 90 90 90 Pbca
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM2 .3779 .4811 .3530 .93  .012   .009   .012   .014   .001   .003  -.005
CaM2 .3779 .4811 .3530 .07  .012   .009   .012   .014   .001   .003  -.005
MgM1 .3762 .6566 .8576      .007   .008   .006   .006  -.001  -.003   .005
SiA  .2705 .3437 .0376     .0051
SiB  .4736 .3382 .8042     .0064
O1A  .1821 .3407 .0237      .007
O2A  .3092 .5057 .0355      .003
O3A  .3035 .2218 .8147      .008
O1B  .5628 .3395 .8134      .010
O2B  .4332 .4847 .6861      .006
O3B  .4458 .1917 .6085      .013
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Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 0.0001 GPa
Locality: synthetic
_database_code_amcsd 0004407
8.370 12.967 14.262 90.58 115.55 90.44 I-1
atom      x     y     z occ Uiso
Ca0   .2691 .0001 .0669  .2 .015
Sr0   .2691 .0001 .0669  .8 .015
Caz   .2676 .0064 .5636  .2 .009
Srz   .2676 .0064 .5636  .8 .009
Si100 .0070 .1710 .1070     .008
Al10z .0023 .1759 .6156     .009
Al1m0 .0030 .8182 .1179     .009
Si1mz .0062 .8246 .6088     .011
Al200 .6920 .1197 .1675     .009
Si20z .6827 .1124 .6687     .012
Si2m0 .6839 .8847 .1745     .011
Al2mz .6933 .8792 .6722     .010
OA10  .0069 .1305 .9998     .015
OA1z  .9948 .1283 .4969     .015
OA20  .5885 .9997 .1420     .017
OA2z  .5875 .0002 .6414     .012
OB00  .8260 .1224 .1011     .014
OB0z  .8078 .1189 .6073     .015
OBm0  .8071 .8698 .1151     .019
OBmz  .8263 .8658 .6077     .015
OC00  .0162 .2951 .1241     .020
OC0z  .0188 .3081 .6372     .020
OCm0  .0137 .6886 .1248     .021
OCmz  .0094 .6979 .6119     .015
OD00  .1856 .1182 .1939     .016
OD0z  .1973 .1093 .7004     .020
ODm0  .1976 .8779 .2070     .012
ODmz  .1871 .8716 .6986     .018
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Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 3.2 GPa
Locality: synthetic
_database_code_amcsd 0004408
8.256 12.842 14.088 90.51 115.38 90.88 I-1
atom      x     y     z occ Uiso
Ca0   .2675 .0033 .0674  .2 .019
Sr0   .2675 .0033 .0674  .8 .019
Caz   .2662 .0059 .5645  .2 .013
Srz   .2662 .0059 .5645  .8 .013
Si100 .0023 .1691 .1061     .010
Al10z .9992 .1725 .6154     .009
Al1m0 .9985 .8182 .1176     .011
Si1mz .0016 .8193 .6084     .009
Al200 .6881 .1198 .1674     .010
Si20z .6790 .1105 .6678     .011
Si2m0 .6793 .8841 .1751     .010
Al2mz .6883 .8765 .6724     .010
OA10  .0031 .1260 .9972     .013
OA1z  .9964 .1336 .4981     .014
OA20  .5829 .9929 .1433     .019
OA2z  .5829 .9972 .6450     .018
OB00  .8209 .1125 .0991     .019
OB0z  .7996 .1188 .6028     .017
OBm0  .8018 .8642 .1127     .017
OBmz  .8210 .8674 .6068     .017
OC00  .0043 .2967 .1214     .012
OC0z  .0116 .3035 .6397     .017
OCm0  .0072 .6864 .1228     .019
OCmz  .9987 .6913 .6116     .018
OD00  .1860 .1209 .1925     .015
OD0z  .1966 .1167 .7001     .018
ODm0  .1977 .8768 .2084     .017
ODmz  .1877 .8713 .6994     .017
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Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 4.4 GPa
Locality: synthetic
_database_code_amcsd 0004409
8.209 12.780 14.009 90 115.27 90 I2/c
atom     x      y     z occ Uiso
Ca   .2672 -.0005 .0671  .2 .029
Sr   .2672 -.0005 .0671  .8 .029
Si10 .9993  .1743 .1071     .037
Al1z .9964  .1785 .6169     .033
Al20 .6870  .1198 .1703     .035
Si2z .6794  .1125 .6721     .036
OA1  .0019  .1267 .9978     .038
OA2  .5857  .9950 .1473     .046
OB0  .8185  .1205 .1025     .042
OBz  .7976  .1255 .6075     .044
OC0  .0012  .3004 .1177     .047
OCz  .0051  .3135 .6311     .056
OD0  .1864  .1248 .1975     .047
ODz  .1932  .1207 .7052     .048
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Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 6.2 GPa
Locality: synthetic
_database_code_amcsd 0004410
8.128 12.671 13.866 90 114.98 90 I2/c
atom     x     y     z occ Uiso
Ca   .2654 .0009 .0685  .2 .043
Sr   .2654 .0009 .0685  .8 .043
Si10 .9955 .1773 .1070     .044
Al1z .9933 .1755 .6176     .043
Al20 .6844 .1243 .1707     .041
Si2z .6748 .1131 .6720     .044
OA1  .0027 .1293 .9981     .034
OA2  .5812 .0033 .1482     .055
OB0  .8186 .1180 .1045     .060
OBz  .7940 .1171 .6048     .054
OC0  .9884 .3034 .1141     .054
OCz  .9955 .3115 .6267     .055
OD0  .1832 .1249 .1943     .054
ODz  .1915 .1171 .7020     .056
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Slawsonite
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Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 7.4 GPa
Locality: synthetic
_database_code_amcsd 0004411
8.116 12.410 13.728 90 114.19 90 P2_1/c
atom      x     y     z occ Uiso
Ca0   .5393 .2571 .3142  .2 .015
Sr0   .5393 .2571 .3142  .8 .015
Cai   .0120 .7417 .8229  .2 .015
Sri   .0120 .7417 .8229  .8 .015
Si100 .2475 .4267 .3635     .012
Si10i .7281 .9395 .8447     .012
Al1z0 .2520 .4135 .8732     .014
Al1zi .7399 .9518 .3602     .010
Al200 .9410 .3890 .4291     .011
Al20i .4274 .8679 .9164     .011
Si2z0 .9393 .3521 .9351     .012
Si2zi .4207 .8726 .4235     .012
OA10  .2652 .3856 .2532     .013
OA1i  .7568 .8757 .7506     .019
OA20  .8621 .2711 .4515     .025
OA2i  .3275 .7406 .8725     .023
OB00  .0638 .3729 .3516     .019
OB0i  .5478 .8832 .8410     .027
OBz0  .0571 .3506 .8671     .023
OBzi  .5575 .8982 .3700     .027
OC00  .2373 .5578 .3785     .021
OC0i  .7217 .0710 .8394     .029
OCz0  .2521 .5498 .8946     .025
OCzi  .7545 .0951 .3674     .018
OD00  .4333 .3764 .4524     .025
OD0i  .9077 .9128 .9466     .039
ODz0  .4647 .3613 .9510     .018
ODzi  .9423 .8911 .4473     .018
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Jadeite
Download hom/jadeite.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd100Ae0
_database_code_amcsd 0004445
9.4278 8.5651 5.2262 90 107.624 90 C2/c
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaM2      0  .3002    .25  .0108  .0146  .0075  .0090      0 -.0006      0
AlM1      0 .90604    .25  .0043  .0048  .0044  .0042      0  .0012      0
SiT  .29072 .09342 .22822 .00383  .0039  .0040  .0041 -.0003  .0010 -.0004
O1    .1092  .0760  .1284  .0049  .0043  .0053  .0054 -.0004  .0009 -.0003
O2    .3610  .2634  .2935  .0070  .0076  .0052  .0084 -.0020  .0022 -.0004
O3    .3536  .0071  .0067  .0065  .0059  .0083  .0059  .0006  .0013 -.0025
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Jadeite
Download hom/jadeite.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd74Ae26
_database_code_amcsd 0004446
9.4781 8.6180 5.2449 90 107.570 90 C2/c
atom        x      y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
NaM2        0 .30029    .25      .0114  .0143  .0076  .0094       0 -.0008       0
AlM1        0 .90369    .25 .74 .00494  .0050  .0047  .0050       0  .0012       0
Fe3+M1      0 .90369    .25 .26 .00494  .0050  .0047  .0050       0  .0012       0
SiT    .29055 .09232 .22978     .00443  .0042  .0046  .0045 -.00024 .00125 -.00023
O1     .11032 .07663  .1303      .0063  .0046  .0069  .0070   .0001  .0014  -.0001
O2     .36029 .26139  .2952      .0078  .0094  .0052  .0085  -.0019  .0027  -.0007
O3     .35324 .00755  .0075      .0068  .0062  .0085  .0057   .0001  .0019  -.0021
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Aegirine
Download hom/aegirine.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd35Ae65
_database_code_amcsd 0004447
9.5663 8.7040 5.2733 90 107.600 90 C2/c
atom        x      y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
NaM2        0 .29844    .25      .0118  .0140  .0095  .0086       0 -.0014       0
AlM1        0 .90134    .25 .35 .00542  .0053  .0053  .0054       0 .00117       0
Fe3+M1      0 .90134    .25 .65 .00542  .0053  .0053  .0054       0 .00117       0
SiT    .29075 .09083 .23362     .00500  .0046  .0053  .0051 -.00007 .00150 -.00021
O1     .11233 .07785  .1345      .0078  .0052  .0086  .0094   .0006  .0018  -.0002
O2     .35929 .25862  .2992      .0096  .0118  .0061  .0109  -.0020  .0033  -.0010
O3     .35289 .00802  .0111      .0078  .0065  .0104  .0064   .0008  .0018  -.0021
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Aegirine
Download hom/aegirine.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd0Ae100
_database_code_amcsd 0004448
9.6623 8.8000 5.2956 90 107.579 90 C2/c
atom        x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
NaM2        0  .2961    .25 .0116  .0132  .0125  .0062      0 -.0031   .0000
Fe3+M1      0 .89921    .25 .0049  .0052  .0046  .0051      0 .00039       0
SiT    .29115 .08942 .23765 .0049  .0046  .0047  .0054 -.0006  .0006 -.00022
O1      .1146  .0789  .1393 .0067  .0052  .0080  .0070 -.0001  .0006   .0011
O2      .3591  .2556  .3032 .0097  .0107  .0063  .0125 -.0033  .0033  -.0014
O3      .3526  .0080  .0146 .0079  .0068  .0107  .0063   .000  .0009  -.0029
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Jadeite
Download hom/jadeite.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd53Hd47
_database_code_amcsd 0004449
9.6031 8.7735 5.2656 90 106.725 90 C2/c
atom        x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaM2        0 .30094    .25 .53 .0124  .0165  .0093  .0090      0 -.0001      0
CaM2        0 .30094    .25 .47 .0124  .0165  .0093  .0090      0 -.0001      0
FeM2'       0   .257    .25 .03  .007
AlM1        0 .90504    .25 .52 .0074  .0075  .0080  .0065      0  .0019      0
Fe2+M1      0 .90504    .25 .48 .0074  .0075  .0080  .0065      0  .0019      0
SiT    .28845 .09209 .22982     .0066  .0068  .0077  .0056  .0003  .0025 -.0011
O1      .1126  .0808  .1366     .0143  .0069  .0191  .0168  .0024  .0030 -.0046
O2      .3600  .2554  .3079     .0131  .0190  .0095  .0102 -.0004  .0032 -.0012
O3      .3518  .0133  .0013     .0098  .0090  .0128  .0080  .0010  .0033 -.0022
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Hedenbergite
Download hom/hedenbergite.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd24Hde76
_database_code_amcsd 0004450
9.7340 8.9103 5.2682 90 105.904 90 C2/c
atom        x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaM2        0 .30061    .25 .24 .0114  .0137  .0090  .0092      0 -.0005      0
CaM2        0 .30061    .25 .76 .0114  .0137  .0090  .0092      0 -.0005      0
AlM1        0 .90603    .25 .24 .0075  .0074  .0073  .0071      0  .0009      0
Fe2+M1      0 .90603    .25 .76 .0075  .0074  .0073  .0071      0  .0009      0
SiT    .28782 .09199  .2317     .0069  .0064  .0082  .0060  .0002  .0017 -.0006
O1      .1165  .0853  .1451     .0142  .0095  .0203  .0129  .0016  .0031 -.0028
O2      .3609  .2510  .3166     .0136  .0201  .0091  .0112 -.0007  .0035 -.0006
O3      .3510  .0160 -.0016     .0099  .0094  .0128  .0076  .0002  .0026 -.0027
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Hedenbergite
Download hom/hedenbergite.pdf
Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
Download am/vol92/AM92_1492.pdf
American Mineralogist 92 (2007) 1492-1501
The crystal structures of pyroxenes along the jadeite - hedenbergite and
jadeite - aegirine joins
Locality: synthetic
Sample: Jd0Hd100
_database_code_amcsd 0004451
9.8447 9.0234 5.2509 90 104.862 90 C2/c
atom        x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaM2        0 .30034    .25 .99 .00873  .0104  .0073  .0073      0  .0001      0
FeM2'       0   .242    .25 .01  .0065
Fe2+M1      0 .90741    .25     .00635  .0067  .0058  .0063      0  .0011      0
SiT    .28786 .09244 .23259      .0050  .0050  .0052  .0048 -.0002  .0012 -.0004
O1      .1194  .0901  .1519      .0074  .0056  .0093  .0072  .0001  .0016  .0000
O2      .3630  .2465  .3237      .0097  .0122  .0068  .0096  .0029  .0019 -.0010
O3      .3502  .0198 -.0066      .0079  .0067  .0100  .0070 -.0001  .0017 -.0024
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 0 GPa, in air
_database_code_amcsd 0004556
18.2889 8.8662 5.2175 90 90 90 Pbca
atom        x      y      z  occ  Uiso
Fe2+M2 .37965 .48140 .36168 .818 .0084
MgM2   .37965 .48140 .36168 .156 .0084
CaM2   .37965 .48140 .36168 .010 .0084
MnM2   .37965 .48140 .36168 .016 .0084
Fe2+M1 .37580 .65423  .8690 .081 .0074
MgM1   .37580 .65423  .8690 .767 .0074
AlM1   .37580 .65423  .8690 .084 .0074
Fe3+M1 .37580 .65423  .8690 .068 .0074
SiTA   .27129 .34091  .0482      .0056
SiTB   .47336 .33616  .8012 .848 .0060
AlTB   .47336 .33616  .8012 .152 .0060
O1A    .18322  .3375  .0412      .0081
O2A    .31104  .5017  .0506      .0092
O3A    .30213  .2314 -.1800      .0090
O1B    .56311  .3355  .8031      .0082
O2B    .43341  .4855  .6953      .0096
O3B    .44655  .3027  .1038      .0101
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 0 GPa, in air, same # of reflections as DAC crystal
_database_code_amcsd 0004557
18.2889 8.8662 5.2175 90 90 90 Pbca
atom        x      y      z  occ   Uiso
Fe2+M2 .37962 .48150  .3618 .818  .0086
MgM2   .37962 .48150  .3618 .156  .0086
CaM2   .37962 .48150  .3618 .010  .0086
MnM2   .37962 .48150  .3618 .016  .0086
Fe2+M1 .37582 .65443 .86913 .081  .0066
MgM1   .37582 .65443 .86913 .767  .0066
AlM1   .37582 .65443 .86913 .084  .0066
Fe3+M1 .37582 .65443 .86913 .068  .0066
SiTA   .27142  .3411  .0480      .00564
SiTB   .47330  .3366  .8012 .848  .0059
AlTB   .47330  .3366  .8012 .152  .0059
O1A     .1832  .3382  .0405       .0079
O2A     .3111  .5014  .0514       .0097
O3A     .3021  .2317 -.1798       .0090
O1B     .5631  .3350  .8033       .0087
O2B     .4335  .4851  .6953       .0088
O3B     .4466  .3026  .1044       .0114
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 0.163 GPa
_database_code_amcsd 0004558
18.2804 8.8601 5.2161 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37962 .4811 .3614 .818 .0110
MgM2   .37962 .4811 .3614 .156 .0110
CaM2   .37962 .4811 .3614 .010 .0110
MnM2   .37962 .4811 .3614 .016 .0110
Fe2+M1 .37577 .6542 .8687 .081 .0110
MgM1   .37577 .6542 .8687 .767 .0110
AlM1   .37577 .6542 .8687 .084 .0110
Fe3+M1 .37577 .6542 .8687 .068 .0110
SiTA   .27140 .3406 .0479      .0058
SiTB   .47332 .3361 .8030 .848 .0068
AlTB   .47332 .3361 .8030 .152 .0068
O1A     .1830 .3370 .0401      .0086
O2A     .3112 .5012 .0502      .0096
O3A     .3021 .2326 -.181      .0086
O1B     .5626 .3351 .8044      .0096
O2B     .4335 .4857 .6913      .0108
O3B     .4464 .3030 .1008      .0094
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 1.715 GPa
_database_code_amcsd 0004559
18.2192 8.8111 5.1965 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37964 .4803 .3588 .818 .0109
MgM2   .37964 .4803 .3588 .156 .0109
CaM2   .37964 .4803 .3588 .010 .0109
MnM2   .37964 .4803 .3588 .016 .0109
Fe2+M1 .37578 .6552 .8664 .081 .0103
MgM1   .37578 .6552 .8664 .767 .0103
AlM1   .37578 .6552 .8664 .084 .0103
Fe3+M1 .37578 .6552 .8664 .068 .0103
SiTA   .27127 .3410 .0448      .0064
SiTB   .47318 .3365 .8037 .848 .0066
AlTB   .47318 .3365 .8037 .152 .0066
O1A     .1832 .3370 .0370       .009
O2A     .3107 .5028 .0452       .010
O3A     .3026 .2325 -.185       .009
O1B     .5624 .3352 .8072       .008
O2B     .4337 .4868 .6926       .012
O3B     .4460 .3043 .1032       .010
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 3.947 GPa
_database_code_amcsd 0004560
18.1427 8.7460 5.1716 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37963 .4792 .3568 .818 .0100
MgM2   .37963 .4792 .3568 .156 .0100
CaM2   .37963 .4792 .3568 .010 .0100
MnM2   .37963 .4792 .3568 .016 .0100
Fe2+M1 .37582 .6559 .8644 .081 .0099
MgM1   .37582 .6559 .8644 .767 .0099
AlM1   .37582 .6559 .8644 .084 .0099
Fe3+M1 .37582 .6559 .8644 .068 .0099
SiTA   .27112 .3418 .0403      .0061
SiTB   .47292 .3367 .8048 .848 .0064
AlTB   .47292 .3367 .8048 .152 .0064
O1A     .1825 .3373 .0338       .009
O2A     .3099 .5053 .0423       .011
O3A     .3027 .2330 -.188       .008
O1B     .5625 .3351 .8069       .008
O2B     .4340 .4879 .6916       .011
O3B     .4453 .3058 .1077       .009
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 8.033 GPa
_database_code_amcsd 0004561
18.0221 8.6456 5.1327 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37954 .4777 .3544 .818 .0089
MgM2   .37954 .4777 .3544 .156 .0089
CaM2   .37954 .4777 .3544 .010 .0089
MnM2   .37954 .4777 .3544 .016 .0089
Fe2+M1 .37601 .6572 .8612 .081 .0094
MgM1   .37601 .6572 .8612 .767 .0094
AlM1   .37601 .6572 .8612 .084 .0094
Fe3+M1 .37601 .6572 .8612 .068 .0094
SiTA   .27097 .3430 .0350      .0056
SiTB   .47284 .3374 .8057 .848 .0063
AlTB   .47284 .3374 .8057 .152 .0063
O1A     .1821 .3376 .0286       .008
O2A     .3090 .5085 .0390       .010
O3A     .3037 .2328 -.195       .008
O1B     .5625 .3355 .8118       .009
O2B     .4344 .4897 .6886       .011
O3B     .4447 .3066 .1090       .009
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 9.562 GPa
_database_code_amcsd 0004562
17.9770 8.6100 5.1227 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37946 .4772 .3536 .818 .0085
MgM2   .37946 .4772 .3536 .156 .0085
CaM2   .37946 .4772 .3536 .010 .0085
MnM2   .37946 .4772 .3536 .016 .0085
Fe2+M1  .3762 .6579 .8598 .081 .0095
MgM1    .3762 .6579 .8598 .767 .0095
AlM1    .3762 .6579 .8598 .084 .0095
Fe3+M1  .3762 .6579 .8598 .068 .0095
SiTA    .2709 .3431 .0337      .0058
SiTB    .4728 .3375 .8059 .848 .0064
AlTB    .4728 .3375 .8059 .152 .0064
O1A     .1819 .3376 .0312       .006
O2A     .3088 .5093 .0368       .010
O3A     .3037 .2336 -.197       .009
O1B     .5627 .3352 .8118       .008
O2B     .4347 .4898 .6876       .011
O3B     .4447 .3072 .1107       .008
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd0Hd100 at P = 0 GPa
_database_code_amcsd 0004600
9.8447 9.0234 5.2509 90 104.862 90 C2/c
atom         x      y     z  Uiso
CaM2         0  .3001   .25 .0083
Fe2+M1       0 .90740   .25 .0065
SiT      .2877 .09253 .2325 .0052
O1       .1193  .0907 .1522 .0083
O2       .3624  .2464 .3245 .0089
O3       .3502  .0195 .9938 .0090
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd0Hd100 at P = 3.80 GPa
_database_code_amcsd 0004601
9.7553 8.8998 5.1923 90 104.290 90 C2/c
atom         x     y     z  Uiso
CaM2         0 .3021   .25 .0096
Fe2+M1       0 .9086   .25 .0086
SiT      .2878 .0936 .2314 .0061
O1       .1201 .0911 .1522 .0092
O2       .3621 .2496 .3262  .013
O3       .3519 .0226 .9885  .010
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd100Hd0, P = 0 GPa
_database_code_amcsd 0004602
9.4278 8.5651 5.2262 90 107.624 90 C2/c
atom       x     y      z  Uiso
NaM2       0 .3002    .25 .0086
AlM1       0 .9061    .25 .0049
SiT    .2902 .0935  .2281 .0045
O1     .1112 .0757  .1293 .0056
O2     .3602 .2634  .2939 .0072
O3     .3534 .0071 1.0066 .0075
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd100Hd0, P = 3.14 GPa
_database_code_amcsd 0004603
9.3488 8.5013 5.1856 90 107.345 90 C2/c
atom       x     y      z  Uiso
NaM2       0 .3019    .25 .0110
AlM1       0 .9076    .25 .0059
SiT    .2905 .0941  .2288 .0050
O1     .1090 .0782  .1291  .006
O2     .3603 .2652  .2976  .007
O3     .3555 .0099 1.0052  .008
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd100Hd0, P = 8.31 GPa
_database_code_amcsd 0004604
9.2411 8.4053 5.1236 90 106.906 90 C2/c
atom       x     y      z  Uiso
NaM2       0 .3041    .25 .0091
AlM1       0 .9082    .25 .0053
SiT    .2908 .0949  .2294 .0055
O1     .1093 .0784  .1309 .0046
O2     .3596 .2674  .3027  .008
O3     .3566 .0146 1.0009  .007
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd24Hd76, P = 0 GPa
_database_code_amcsd 0004605
9.7340 8.9103 5.2682 90 105.904 90 C2/c
atom         x     y     z occ  Uiso
NaM2         0 .3006   .25 .24 .0094
CaM2         0 .3006   .25 .76 .0094
AlM1         0 .9059   .25 .24 .0077
Fe2+M1       0 .9059   .25 .76 .0077
SiT      .2883 .0920 .2315     .0077
O1       .1146 .0855 .1454     .0163
O2       .3610 .2508 .3167     .0107
O3       .3496 .0158 .9987     .0108
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Hedenbergite
Download hom/hedenbergite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd24Hd76, P = 3.87 GPa
_database_code_amcsd 0004606
9.6410 8.7920 5.2122 90 105.391 90 C2/c
atom         x     y     z occ  Uiso
NaM2         0 .3019   .25 .24  .012
CaM2         0 .3019   .25 .76  .012
AlM1         0 .9056   .25 .24 .0061
Fe2+M1       0 .9056   .25 .76 .0061
SiT      .2885 .0927 .2317      .010
O1       .1167  .086 .1482      .014
O2       .3602 .2539  .320      .019
O3       .3540 .0200 .9946      .008
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Hedenbergite
Download hom/hedenbergite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd24Hd76, P = 8.76 GPa
_database_code_amcsd 0004607
9.5525 8.6648 5.1550 90 104.972 90 C2/c
atom         x     y     z occ Uiso
NaM2         0  .305   .25 .24 .012
CaM2         0  .305   .25 .76 .012
AlM1         0  .908   .25 .24 .007
Fe2+M1       0  .908   .25 .76 .007
SiT      .2883 .0946 .2309     .012
O1       .1155  .089  .146     .014
O2        .359 .2583  .323     .021
O3       .3550  .023  .989     .011
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd53Hd47, P = 0 GPa
_database_code_amcsd 0004608
9.6031 8.7735 5.2656 90 106.725 90 C2/c
atom       x     y      z occ  Uiso
NaM2       0 .3008    .25 .53 .0133
CaM2       0 .3008    .25 .47 .0133
AlM1       0 .9050    .25 .52 .0079
Fe2+M1     0 .9050    .25 .48 .0079
SiT    .2883 .0922  .2298     .0078
O1     .1122 .0802  .1365     .0189
O2     .3593 .2556  .3088     .0112
O3     .3525 .0128 1.0011     .0113
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd53Hd47, P = 3.65 GPa
_database_code_amcsd 0004609
9.5135 8.6765 5.2158 90 106.317 90 C2/c
atom       x     y     z occ  Uiso
NaM2       0 .3024   .25 .53  .011
CaM2       0 .3024   .25 .47  .011
AlM1       0 .9061   .25 .52 .0087
Fe2+M1     0 .9061   .25 .48 .0087
SiT    .2886 .0920 .2301     .0068
O1     .1145 .0817 .1369      .015
O2     .3591 .2571 .3093      .013
O3     .3529 .0166 .9982      .009
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Jadeite
Download hom/jadeite.pdf
Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
Download am/vol93/AM93_1005.pdf
American Mineralogist 93 (2008) 1005-1013
The effect of the hedenbergitic substitution on the compressibility
of jadeite
Locality: Synthetic
Sample: Jd53Hd47, P = 6.09 GPa
_database_code_amcsd 0004610
9.4632 8.6170 5.1857 90 106.097 90 C2/c
atom       x     y     z occ  Uiso
NaM2       0 .3046   .25 .53  .012
CaM2       0 .3046   .25 .47  .012
AlM1       0 .9066   .25 .52 .0068
Fe2+M1     0 .9066   .25 .48 .0068
SiT    .2888 .0928 .2300     .0074
O1     .1125 .0825 .1366      .014
O2     .3588 .2589 .3124      .012
O3     .3544 .0188 .9967      .011
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Leucite
Download hom/leucite.pdf
Gatta G D, Rotiroti N, Ballaran T B, Pavese A
Download am/vol93/AM93_1588.pdf
American Mineralogist 93 (2008) 1588-1596
Leucite at high pressure: Elastic behavior, phase stability,
and petrological implications
Locality: Sabatini volcanic district, Lazium, Italy
Note: P = 0.0001 GPa in air
_database_code_amcsd 0004673
13.084 13.084 13.784 90 90 90 *I4_1/a
0 .25 .125
atom     x     y      z  occ  Uiso
KK   .3659 .3643  .1144 .948 .0642
NaK  .3659 .3643  .1144 .026 .0642
FeT1 .0576 .3964  .1666 .003 .0242
AlT1 .0576 .3964  .1666 .330 .0242
SiT1 .0576 .3964  .1666 .667 .0242
FeT2 .1678 .6114  .1284 .003 .0244
AlT2 .1678 .6114  .1284 .330 .0244
SiT2 .1678 .6114  .1284 .667 .0244
FeT3 .3922 .6419  .0860 .003 .0237
AlT3 .3922 .6419  .0860 .330 .0237
SiT3 .3922 .6419  .0860 .667 .0237
O1   .1328 .3144  .1105       .040
O2   .0918 .5115  .1311       .036
O3   .1460 .6806  .2274       .032
O4   .1341 .6856  .0367       .036
O5   .2896 .5752  .1201       .032
O6   .4828 .6177  .1666       .031
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Leucite
Download hom/leucite.pdf
Gatta G D, Rotiroti N, Ballaran T B, Pavese A
Download am/vol93/AM93_1588.pdf
American Mineralogist 93 (2008) 1588-1596
Leucite at high pressure: Elastic behavior, phase stability,
and petrological implications
Locality: Sabatini volcanic district, Lazium, Italy
Note: P = 0.0001 GPa in diamond cell
_database_code_amcsd 0004674
13.097 13.097 13.755 90 90 90 *I4_1/a
0 .25 .125
atom      x     y      z  occ Uiso
KK   .36444 .3632  .1146 .948 .063
NaK  .36444 .3632  .1146 .026 .063
FeT1  .0586 .3966  .1668 .003 .012
AlT1  .0586 .3966  .1668 .330 .012
SiT1  .0586 .3966  .1668 .667 .012
FeT2  .1683 .6101  .1281 .003 .012
AlT2  .1683 .6101  .1281 .330 .012
SiT2  .1683 .6101  .1281 .667 .012
FeT3  .3925 .6417  .0870 .003 .012
AlT3  .3925 .6417  .0870 .330 .012
SiT3  .3925 .6417  .0870 .667 .012
O1    .1342 .3125  .1114      .020
O2    .0886 .5107  .1284      .020
O3    .1441 .6773  .2274      .020
O4    .1320 .6837  .0363      .020
O5    .2899 .5756  .1221      .020
O6    .4839 .6179  .1665      .020
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Leucite
Download hom/leucite.pdf
Gatta G D, Rotiroti N, Ballaran T B, Pavese A
Download am/vol93/AM93_1588.pdf
American Mineralogist 93 (2008) 1588-1596
Leucite at high pressure: Elastic behavior, phase stability,
and petrological implications
Locality: Sabatini volcanic district, Lazium, Italy
Note: P = 0.38 GPa
_database_code_amcsd 0004675
13.053 13.053 13.732 90 90 90 *I4_1/a
0 .25 .125
atom      x     y      z  occ  Uiso
KK    .3660 .3648  .1149 .948  .052
NaK   .3660 .3648  .1149 .026  .052
FeT1  .0569 .3970  .1669 .003 .0094
AlT1  .0569 .3970  .1669 .330 .0094
SiT1  .0569 .3970  .1669 .667 .0094
FeT2  .1690 .6105  .1273 .003 .0094
AlT2  .1690 .6105  .1273 .330 .0094
SiT2  .1690 .6105  .1273 .667 .0094
FeT3  .3926 .6414  .0864 .003 .0094
AlT3  .3926 .6414  .0864 .330 .0094
SiT3  .3926 .6414  .0864 .667 .0094
O1    .1308 .3137  .1103       .016
O2    .0900 .5114  .1295       .016
O3    .1438 .6794  .2261       .016
O4    .1279 .6851  .0358       .016
O5    .2896 .5725  .1197       .016
O6    .4838 .6149  .1659       .016
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Leucite
Download hom/leucite.pdf
Gatta G D, Rotiroti N, Ballaran T B, Pavese A
Download am/vol93/AM93_1588.pdf
American Mineralogist 93 (2008) 1588-1596
Leucite at high pressure: Elastic behavior, phase stability,
and petrological implications
Locality: Sabatini volcanic district, Lazium, Italy
Note: P = 1.20 GPa
_database_code_amcsd 0004676
12.955 12.955 13.684 90 90 90 *I4_1/a
0 .25 .125
atom      x     y      z  occ Uiso
KK    .3650 .3640  .1156 .948 .050
NaK   .3650 .3640  .1156 .026 .050
FeT1  .0552 .3971  .1679 .003 .011
AlT1  .0552 .3971  .1679 .330 .011
SiT1  .0552 .3971  .1679 .667 .011
FeT2  .1672 .6130  .1281 .003 .011
AlT2  .1672 .6130  .1281 .330 .011
SiT2  .1672 .6130  .1281 .667 .011
FeT3  .3920 .6399  .0875 .003 .011
AlT3  .3920 .6399  .0875 .330 .011
SiT3  .3920 .6399  .0875 .667 .011
O1    .1325 .3154  .1119      .016
O2    .0884 .5126  .1311      .016
O3    .1466 .6832  .2277      .016
O4    .1314 .6876  .0359      .016
O5    .2875 .5713  .1209      .016
O6    .4843 .6156  .1678      .016
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Leucite
Download hom/leucite.pdf
Gatta G D, Rotiroti N, Ballaran T B, Pavese A
Download am/vol93/AM93_1588.pdf
American Mineralogist 93 (2008) 1588-1596
Leucite at high pressure: Elastic behavior, phase stability,
and petrological implications
Locality: Sabatini volcanic district, Lazium, Italy
Note: P = 1.77 GPa
_database_code_amcsd 0004677
12.891 12.891 13.653 90 90 90 *I4_1/a
0 .25 .125
atom      x     y      z  occ Uiso
KK    .3648 .3636  .1171 .948 .043
NaK   .3648 .3636  .1171 .026 .043
FeT1  .0543 .3994  .1670 .003 .012
AlT1  .0543 .3994  .1670 .330 .012
SiT1  .0543 .3994  .1670 .667 .012
FeT2  .1663 .6132  .1289 .003 .012
AlT2  .1663 .6132  .1289 .330 .012
SiT2  .1663 .6132  .1289 .667 .012
FeT3  .3921 .6401  .0867 .003 .012
AlT3  .3921 .6401  .0867 .330 .012
SiT3  .3921 .6401  .0867 .667 .012
O1    .1339 .3174  .1118      .019
O2    .0859 .5147  .1290      .019
O3    .1479 .6847  .2280      .019
O4    .1325 .6907  .0372      .019
O5    .2873 .5714  .1178      .019
O6    .4823 .6180  .1704      .019
Download AMC data (View Text File)
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Leucite
Download hom/leucite.pdf
Gatta G D, Rotiroti N, Ballaran T B, Pavese A
Download am/vol93/AM93_1588.pdf
American Mineralogist 93 (2008) 1588-1596
Leucite at high pressure: Elastic behavior, phase stability,
and petrological implications
Locality: Sabatini volcanic district, Lazium, Italy
Note: P =  .0001 GPa in air after decompression
_database_code_amcsd 0004678
13.073 13.073 13.731 90 90 90 *I4_1/a
0 .25 .125
atom      x     y      z  occ  Uiso
KK   .36560 .3642  .1138 .948 .0498
NaK  .36560 .3642  .1138 .026 .0498
FeT1  .0574 .3964  .1669 .003 .0109
AlT1  .0574 .3964  .1669 .330 .0109
SiT1  .0574 .3964  .1669 .667 .0109
FeT2  .1674 .6115  .1281 .003 .0101
AlT2  .1674 .6115  .1281 .330 .0101
SiT2  .1674 .6115  .1281 .667 .0101
FeT3  .3925 .6417 .08628 .003 .0102
AlT3  .3925 .6417 .08628 .330 .0102
SiT3  .3925 .6417 .08628 .667 .0102
O1    .1320 .3146  .1101      .0270
O2    .0914 .5111  .1309      .0237
O3    .1455 .6804  .2272      .0173
O4    .1334 .6851  .0360      .0217
O5    .2893 .5760  .1205      .0197
O6    .4836 .6173  .1668      .0176
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Pigeonite
Download hom/pigeonite.pdf
Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 0.0001 GPa
_database_code_amcsd 0005003
9.749 8.937 5.246 90 108.49 90 P2_1/c
atom     x     y     z  occ  Uiso
FeA  .2505 .6546 .2322 .253 .0104
MgA  .2505 .6546 .2322 .747 .0104
FeB  .2558 .0177 .2294 .755 .0135
MgB  .2558 .0177 .2294 .124 .0135
CaB   .246  .039  .264 .121   .03
SiA  .0428 .3400 .2745  .99 .0086
AlA  .0428 .3400 .2745  .01 .0086
SiB  .5482 .8383 .2384  .99 .0089
AlB  .5482 .8383 .2384  .01 .0089
O1A   .867 .3374  .168       .008
O1B   .373 .8373  .133       .009
O2A   .118 .4971  .330       .012
O2B   .633 .9886  .372       .017
O3A   .100 .2599  .572       .020
O3B   .607 .7130  .484       .016
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Pigeonite
Download hom/pigeonite.pdf
Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 0.047 GPa
_database_code_amcsd 0005004
9.722 8.941 5.247 90 108.5 90 P2_1/c
atom     x     y     z  occ  Uiso
FeA  .2514 .6549 .2331 .253 .0113
MgA  .2514 .6549 .2331 .747 .0113
FeB  .2564 .0188 .2300 .755 .0142
MgB  .2564 .0188 .2300 .124 .0142
CaB   .252  .027  .283 .121   .03
SiA  .0432 .3401 .2748  .99 .0100
AlA  .0432 .3401 .2748  .01 .0100
SiB  .5477 .8377 .2385  .99 .0083
AlB  .5477 .8377 .2385  .01 .0083
O1A   .869 .3378  .170       .012
O1B   .371 .8379  .133       .009
O2A   .123 .4987  .333       .011
O2B   .628 .9868  .367       .020
O3A   .104 .2621  .574       .020
O3B   .606 .7128  .484       .018
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Pigeonite
Download hom/pigeonite.pdf
Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 0.984 GPa
_database_code_amcsd 0005005
9.701 8.887 5.226 90 108.38 90 P2_1/c
atom     x     y     z  occ  Uiso
FeA  .2520 .6560 .2328 .253 .0115
MgA  .2520 .6560 .2328 .747 .0115
FeB  .2559 .0206 .2280 .755 .0140
MgB  .2559 .0206 .2280 .124 .0140
CaB   .248  .016  .281 .121   .03
SiA  .0428 .3411 .2747  .99 .0106
AlA  .0428 .3411 .2747  .01 .0106
SiB  .5489 .8370 .2375  .99 .0088
AlB  .5489 .8370 .2375  .01 .0088
O1A   .870 .3409  .170       .010
O1B   .372 .8375  .132       .010
O2A   .123 .4999  .333       .009
O2B   .627  .989  .368       .019
O3A   .105  .260  .576       .021
O3B   .606  .711  .478       .017
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Pigeonite
Download hom/pigeonite.pdf
Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 1.794 GPa
_database_code_amcsd 0005006
9.659 8.877 5.218 90 108.09 90 P2_1/c
atom     x     y     z  occ  Uiso
FeA  .2513 .6559 .2305 .253 .0108
MgA  .2513 .6559 .2305 .747 .0108
FeB  .2564 .0205 .2272 .755 .0134
MgB  .2564 .0205 .2272 .124 .0134
CaB   .250  .033  .279 .121   .03
SiA  .0426 .3416 .2736  .99 .0097
AlA  .0426 .3416 .2736  .01 .0097
SiB  .5492 .8382 .2360  .99 .0085
AlB  .5492 .8382 .2360  .01 .0085
O1A   .868 .3380  .169       .009
O1B   .373 .8385  .133       .010
O2A   .123 .5002  .333       .013
O2B   .627 .9894  .370       .015
O3A   .102  .260  .572       .024
O3B   .605  .709  .475       .020
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Pigeonite
Download hom/pigeonite.pdf
Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 3.167 GPa
_database_code_amcsd 0005007
9.621 8.827 5.199 90 107.82 90 P2_1/c
atom     x     y     z  occ  Uiso
FeA  .2509 .6565 .2286 .253 .0103
MgA  .2509 .6565 .2286 .747 .0103
FeB  .2573 .0219 .2245 .755 .0120
MgB  .2573 .0219 .2245 .124 .0120
CaB   .238  .033  .256 .121   .03
SiA  .0412 .3417 .2732  .99 .0099
AlA  .0412 .3417 .2732  .01 .0099
SiB  .5499 .8378 .2332  .99 .0071
AlB  .5499 .8378 .2332  .01 .0071
O1A  .8676 .3400  .171       .010
O1B  .3742 .8373  .131       .009
O2A  .1200 .5035  .330       .009
O2B  .6259 .9876  .370       .015
O3A   .104 .2623  .573       .022
O3B  .6070 .7059  .470       .015
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Pigeonite
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Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 3.172 GPa
_database_code_amcsd 0005008
9.622 8.861 5.181 90 107.92 90 P2_1/c
atom     x     y     z  occ  Uiso
FeA  .2505 .6563 .2284 .253 .0100
MgA  .2505 .6563 .2284 .747 .0100
FeB  .2562 .0218 .2234 .755 .0111
MgB  .2562 .0218 .2234 .124 .0111
CaB   .251  .028  .277 .121   .03
SiA  .0418 .3417 .2740  .99 .0086
AlA  .0418 .3417 .2740  .01 .0086
SiB  .5497 .8380 .2334  .99 .0079
AlB  .5497 .8380 .2334  .01 .0079
O1A  .8668 .3381  .171       .008
O1B  .3741 .8374  .131       .008
O2A  .1187 .5021  .329       .012
O2B   .628 .9878  .371       .013
O3A   .103 .2616  .575       .020
O3B   .607 .7055  .471       .013
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Pigeonite
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Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 3.587 GPa
_database_code_amcsd 0005009
9.518 8.804 5.056 90 104.04 90 C2/c
atom     x     y     z  occ  Uiso
FeA      0 .9063   .25 .253 .0096
MgA      0 .9063   .25 .747 .0096
FeB      0 .2775   .25 .755 .0150
MgB      0 .2775   .25 .124 .0150
CaB      0 .2775   .25 .121 .0150
Si   .2957 .0905 .2240      .0075
Al   .2957 .0905 .2240      .0075
O1   .1221 .0895 .1431       .010
O2   .3741 .2400 .3598       .012
O3   .3521 .0485  .948       .015
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Pigeonite
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Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 3.649 GPa
_database_code_amcsd 0005010
9.494 8.818 5.060 90 104.11 90 C2/c
atom     x     y     z  occ  Uiso
FeA      0 .9064   .25 .253 .0098
MgA      0 .9064   .25 .747 .0098
FeB      0 .2779   .25 .755 .0157
MgB      0 .2779   .25 .124 .0157
CaB      0 .2779   .25 .121 .0157
Si   .2956 .0905 .2237  .99 .0081
Al   .2956 .0905 .2237  .01 .0081
O1   .1216 .0893  .143       .001
O2   .3732 .2395  .360       .012
O3   .3517 .0496  .945       .015
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Pigeonite
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Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 6.409 GPa
_database_code_amcsd 0005011
9.434 8.745 5.014 90 103.44 90 C2/c
atom     x     y     z  occ  Uiso
FeA      0 .9072   .25 .253 .0108
MgA      0 .9072   .25 .747 .0108
FeB      0 .2792   .25 .755 .0146
MgB      0 .2792   .25 .124 .0146
CaB      0 .2792   .25 .121 .0146
Si   .2957 .0912 .2207  .99 .0084
Al   .2957 .0912 .2207  .01 .0084
O1   .1209 .0891  .141       .009
O2   .3738 .2408  .359       .012
O3   .3527 .0509  .939       .015
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Pigeonite
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Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 7.762 GPa
_database_code_amcsd 0005012
9.402 8.716 4.996 90 103.28 90 C2/c
atom     x     y     z  occ  Uiso
FeA      0 .9077   .25 .253 .0113
MgA      0 .9077   .25 .747 .0113
FeB      0 .2797   .25 .755 .0148
MgB      0 .2797   .25 .124 .0148
CaB      0 .2797   .25 .121 .0148
Si   .2959 .0911 .2203  .99 .0090
Al   .2959 .0911 .2203  .01 .0090
O1   .1218 .0889  .142       .008
O2   .3739 .2411  .360       .013
O3   .3517 .0523  .936       .015
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Pigeonite
Download hom/pigeonite.pdf
Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
Download am/vol95/AM95_300.pdf
American Mineralogist 95 (2010) 300-311
High-pressure phase transition of a natural pigeonite
Locality: Parana, Brazil
Note: P = 9.405 GPa
_database_code_amcsd 0005013
9.366 8.682 4.974 90 103.09 90 C2/c
atom     x     y     z  occ  Uiso
FeA      0 .9080   .25 .253  .011
MgA      0 .9080   .25 .747  .011
FeB      0 .2805   .25 .755  .014
MgB      0 .2805   .25 .124  .014
CaB      0 .2805   .25 .121  .014
Si   .2954 .0911 .2188  .99 .0083
Al   .2954 .0911 .2188  .01 .0083
O1   .1217 .0890  .139       .007
O2   .3732 .2428  .361       .010
O3    .352 .0523  .935       .013
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Na.41[Na.125Mg.79Al.085]2[Al.79Si.21]6O12
 
Pamato M G, Kurnosov A, Ballaran T B, Trots D M, Caracas R, Frost D J
 
American Mineralogist 99 (2014) 1562-1569
Hexagonal Na0.41[Na0.125Mg0.79Al0.085]2[Al0.79Si0.21]6O12 (NAL phase):
Crystal structure refinement and elasticity
Locality: Synthetic
_database_code_amcsd 0020398
8.7225 8.7225 2.7664 90 90 120 P6_3/m
atom      x      y   z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Al1  .98946 .34353 .25  .79 .00559  .0058  .0057  .0053  .0029      0      0
Si1  .98946 .34353 .25  .21 .00559  .0058  .0057  .0053  .0029      0      0
Mg2     2/3    1/3 .25  .79  .0093  .0093  .0093  .0094 .00466      0      0
Al2     2/3    1/3 .25 .085  .0093  .0093  .0093  .0094 .00466      0      0
Na2     2/3    1/3 .25 .125  .0093  .0093  .0093  .0094 .00466      0      0
Na3       0      0 .25 .205   .089  .0070  .0070  .2500  .0035      0      0
O1    .1283  .5989 .25       .0090  .0069  .0070  .0125  .0029      0      0
O2    .3124  .2023 .25       .0089  .0089  .0088  .0100  .0053      0      0
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Fe2Mg2O5
 
Ballaran T B, Uenver-Thiele L, Woodland A B
 
American Mineralogist 100 (2015) 628-632
Complete substitution of Fe2+ by Mg in Fe4O5: The crystal structure of the
Mg2Fe2O5 end-member
Locality: Synthetic
_database_code_amcsd 0020340
2.8889 9.7282 12.5523 90 90 90 Cmcm
atom x      y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
Fe1  0      0      0 .4673  .0076  .0101  .0045  .0082      0      0   .0010
Mg1  0      0      0 .5327  .0076  .0101  .0045  .0082      0      0   .0010
Fe2  0 .26240 .11458 .7041 .00876  .0101  .0059  .0103      0      0 -.00018
Mg2  0 .26240 .11458 .2959 .00876  .0101  .0059  .0103      0      0 -.00018
Fe3  0 .51220    .25 .1411  .0154  .0108  .0097  .0258      0      0    .000
Mg3  0 .51220    .25 .8589  .0154  .0108  .0097  .0258      0      0    .000
O1   0  .1621    .25        .0115  .0139  .0091  .0117      0      0    .000
O2   0  .3603 .54576        .0121  .0110  .0081  .0171      0      0   .0033
O3   0  .0958 .64403        .0114  .0156  .0074  .0114      0      0   .0003
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Topaz
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Gatta G D, Nestola F, Ballaran T B
 
Physics and Chemistry of Minerals 33 (2006) 235-242
Elastic behaviour and structural evolution
of topaz at high pressure
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: P = .0001 GPa
_database_code_amcsd 0009026
4.6627 8.8343 8.3867 90 90 90 Pbnm
atom     x     y     z  Uiso
Al   .9047 .1309 .0817 .0053
Si   .4005 .9409   .25 .0044
O1   .7963 .5321   .25 .0057
O2   .4531 .7559   .25 .0035
O3   .7904 .0108 .9069 .0064
FO   .9006 .7533 .0599 .0117
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Topaz
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Gatta G D, Nestola F, Ballaran T B
 
Physics and Chemistry of Minerals 33 (2006) 235-242
Elastic behaviour and structural evolution
of topaz at high pressure
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: P = 3.14 GPa
_database_code_amcsd 0009027
4.6325 8.7938 8.3254 90 90 90 Pbnm
atom     x     y     z  Uiso
Al   .9047 .1307 .0816 .0053
Si   .4009 .9407   .25 .0041
O1   .7919 .5295   .25 .0044
O2   .4471 .7547   .25 .0057
O3   .7876 .0101 .9080 .0053
FO   .9021 .7529 .0625 .0129
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Topaz
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Gatta G D, Nestola F, Ballaran T B
 
Physics and Chemistry of Minerals 33 (2006) 235-242
Elastic behaviour and structural evolution
of topaz at high pressure
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: P = 5.79 GPa
_database_code_amcsd 0009028
4.6071 8.7614 8.2765 90 90 90 Pbnm
atom     x     y     z  Uiso
Al   .9064 .1309 .0811 .0055
Si   .4023 .9404   .25 .0047
O1   .7884 .5295   .25 .0046
O2   .4482 .7555   .25 .0047
O3   .7856 .0094 .9092 .0059
FO   .9046 .7531 .0637 .0110
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Topaz
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Gatta G D, Nestola F, Ballaran T B
 
Physics and Chemistry of Minerals 33 (2006) 235-242
Elastic behaviour and structural evolution
of topaz at high pressure
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: P = 8.39 GPa
_database_code_amcsd 0009029
4.5841 8.7308 8.2316 90 90 90 Pbnm
atom     x     y     z  Uiso
Al   .9069 .1313 .0807 .0041
Si   .4016 .9413   .25 .0041
O1   .7882 .5276   .25 .0037
O2   .4490 .7546   .25 .0037
O3   .7845 .0086 .9094 .0037
FO   .9075 .7531 .0653 .0112
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Magnetite
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Gatta G D, Kantor I, Ballaran T B, Dubrovinsky L, McCammon C
 
Physics and Chemistry of Minerals 34 (2007) 627-635
Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
an in situ single-crystal X-ray diffraction study
Locality: synthetic
Sample: P = 0.0001 GPa, T = 293 K
_database_code_amcsd 0009109
8.3950 8.3950 8.3950 90 90 90 *Fd-3m
.125 .125 .125
atom     x     y     z  Uiso
FeT   .125  .125  .125 .0063
FeM     .5    .5    .5 .0081
O    .2546 .2546 .2546 .0072
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Magnetite
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Gatta G D, Kantor I, Ballaran T B, Dubrovinsky L, McCammon C
 
Physics and Chemistry of Minerals 34 (2007) 627-635
Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
an in situ single-crystal X-ray diffraction study
Locality: synthetic
Sample: P = 4.99 GPa, T = 293 K
_database_code_amcsd 0009110
8.3198 8.3198 8.3198 90 90 90 *Fd-3m
.125 .125 .125
atom     x     y     z  Uiso
FeT   .125  .125  .125 .0087
FeM     .5    .5    .5 .0078
O    .2541 .2541 .2541 .0054
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Magnetite
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Gatta G D, Kantor I, Ballaran T B, Dubrovinsky L, McCammon C
 
Physics and Chemistry of Minerals 34 (2007) 627-635
Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
an in situ single-crystal X-ray diffraction study
Locality: synthetic
Sample: P = 9.21 GPa, T = 293 K
_database_code_amcsd 0009111
8.2634 8.2634 8.2634 90 90 90 *Fd-3m
.125 .125 .125
atom     x     y     z  Uiso
FeT   .125  .125  .125 .0085
FeM     .5    .5    .5 .0079
O    .2540 .2540 .2540 .0048
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