American Mineralogist Crystal Structure Database

12 matching records for this search.

Majorite
Download hom/majorite.pdf
Hazen R M, Downs R T, Finger L W, Conrad P G, Gasparik T
Download am/vol79/AM79_581.pdf
American Mineralogist 79 (1994) 581-584
Crystal chemistry of Ca-bearing majorite
Locality: synthetic
_database_code_amcsd 0001663
11.5816 11.5816 11.5288 90 90 90 *I4_1/a
.5 .25 .125
atom      x      y     z  occ Biso
MgD1  .1265  .0137 .2576 .917  .83
CaD1  .1265  .0137 .2576 .083  .83
MgD2      0    .25 .6258 .677 2.20
CaD2      0    .25 .6258 .323 2.20
MgO1      0      0    .5       .44
SiO2      0      0     0       .44
SiT1      0    .25  .375       .59
SiT2      0    .25  .875       .59
SiT3  .1259  .0072 .7575       .59
O1    .0251  .0524 .6666       .61
O2    .0420 -.0462 .8635       .61
O3    .2212  .1100 .7934       .61
O4    .2172 -.0839 .7026       .61
O5   -.0530  .1585 .4697       .61
O6   -.1024  .2141 .7842       .61
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Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 0.00 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002092
9.2554 8.7650 5.3333 90 90 90 Pbcn
atom     x     y     z occ Biso
Mg1      0 .0983   .75 .77  .54
Sc1      0 .0983   .75 .23  .54
Mg2      0 .2644   .25 .77  .73
Li2      0 .2644   .25 .23  .73
Si   .2931 .0904 .0731      .49
O1A  .1189 .0920 .0799      .50
O2A  .3749 .2493 .0702      .79
O3A  .3499 .9816 .3023      .60
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View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 1.11 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002093
9.2351 8.7310 5.3216 90 90 90 Pbcn
atom     x     y     z occ Biso
Mg1      0 .0979   .75 .77  .55
Sc1      0 .0979   .75 .23  .55
Mg2      0 .2654   .25 .77  .70
Li2      0 .2654   .25 .23  .70
SiA  .2930 .0907 .0738      .48
O1A  .1191 .0921 .0807      .51
O2A  .3744 .2510 .0711      .76
O3A  .3503 .9813 .3048      .62
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View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 2.03 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002094
9.2178 8.7039 5.3119  90 90 90 Pbcn
atom     x     y     z occ Biso
Mg1      0 .0976   .75 .77  .60
Sc1      0 .0976   .75 .23  .60
Mg2      0 .2656   .25 .77  .74
Li2      0 .2656   .25 .23  .74
SiA  .2930 .0908 .0743      .49
O1A  .1187 .0921 .0800      .61
O2A  .3740 .2509 .0728      .78
O3A  .3509 .9811 .3051      .64
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View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 2.50 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002095
9.1167 8.7857 5.1837 90 90 90 *P2_1cn
0 .25 0
atom     x     y     z occ Biso
Mg1      0 .0990 .7190 .77  .54
Sc1      0 .0990 .7190 .23  .54
Mg2  .0061 .2630 .2183 .77  .71
Li2  .0061 .2630 .2183 .23  .71
SiA  .7019 .9111 .8700      .39
SiB  .2987 .0876 .0702      .43
O1A  .8801 .9100 .8815      .51
O1B  .1238 .0864 .0591      .47
O2A  .6227 .7585 .9578      .63
O2B  .3756 .2468 .1015      .77
O3A  .6463 .9576 .5788      .80
O3B  .3581 .9659 .2802      .32
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View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 4.22 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002096
9.0877 8.7526 5.1531 90 90 90 *P2_1cn
0 .25 0
atom     x     y     z occ Biso
Mg1      0 .0986 .7161 .77  .52
Sc1      0 .0986 .7161 .23  .52
Mg2  .0086 .2645 .2151 .77  .65
Li2  .0086 .2645 .2151 .23  .65
SiA  .7016 .9106 .8651      .36
SiB  .2992 .0876 .0699      .40
O1A  .8794 .9112 .8777      .57
O1B  .1242 .0862 .0570      .41
O2A  .6228 .7589 .9590      .63
O2B   .376 .2470 .1034      .74
O3A  .6447 .9534 .5701      .79
O3B  .3587 .9653 .2781      .42
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View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 6.14 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002097
9.0548 8.7120 5.1209 90 90 90 *P2_1cn
0 .25 0
atom     x     y     z occ Biso
Mg1      0 .0979 .7133 .77  .51
Sc1      0 .0979 .7133 .23  .51
Mg2  .0104 .2652 .2116 .77  .65
Li2  .0104 .2652 .2116 .23  .65
SiA  .7022 .9103 .8608      .40
SiB  .3002 .0880 .0688      .36
O1A  .8805 .9094 .8741      .40
O1B  .1243 .0846 .0557      .46
O2A  .6244 .7596 .9598      .39
O2B  .3757 .2497 .1063      .76
O3A  .6468 .9512 .5615      .77
O3B  .3615 .9617 .2758      .27
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View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 7.93 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002098
9.0219 8.6711 5.0898 90 90 90 *P2_1cn
0 .25 0
atom     x     y     z occ Biso
Mg1      0 .0977 .7105 .77  .58
Sc1      0 .0977 .7105 .23  .58
Mg2  .0120 .2666 .2103 .77  .74
Li2  .0120 .2666 .2103 .23  .74
SiA  .7021 .9104 .8567      .43
SiB  .3001 .0886 .0682      .45
O1A  .8806 .9093 .8718      .32
O1B  .1234 .0841 .0547      .46
O2A  .6241 .7594 .9614      .48
O2B  .3758 .2489 .1104      .68
O3A  .6436 .9478 .5548      .56
O3B  .3617 .9593 .2741      .47
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Protopyroxene
 
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M
Download am/vol84/AM84_245.pdf
American Mineralogist 84 (1999) 245-256
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study
of the Pbcn - P2_1cn phase transition in protopyroxene
Sample at P = 9.98 GPa, (Mg1.54Li.23Sc.23)Si2O6
_database_code_amcsd 0002099
8.9921 8.6310 5.0659 90 90 90 *P2_1cn
0 .25 0
atom     x     y     z occ Biso
Mg1      0 .0968 .7087 .77  .51
Sc1      0 .0968 .7087 .23  .51
Mg2  .0127 .2664 .2090 .77  .68
Li2  .0127 .2664 .2090 .23  .68
SiA  .7016 .9101 .8545      .44
SiB  .3006 .0884 .0669      .38
O1A  .8797 .9104 .8692      .58
O1B  .1227 .0833 .0540      .46
O2A  .6239 .7605 .9623      .37
O2B  .3741 .2498 .1109      .69
O3A  .6435 .9455 .5517      .60
O3B  .3633 .9576 .2719      .29
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View JMOL 3-D Structure (permalink)
 
Jeffbenite
 
Finger L W, Conrad P G
Download am/vol85/AM85_1804.pdf
American Mineralogist 85 (2000) 1804-1807
The crystal structure of "Tetragonal Almandine-Pyrope Phase" (TAPP):
A reexamination
_database_code_amcsd 0002596
6.5269 6.5269 18.1835 90 90 90 I-42d
atom      x     y       z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Si1      .5    .5       0      .00217 .00217 .00037       0       0       0
Si2  -.1499   .25    .125 .955 .00293 .00247 .00031       0       0       0
Al2  -.1499   .25    .125 .045 .00293 .00247 .00031       0       0       0
Fe1       0     0       0 .210 .00411 .00411 .00073       0       0       0
Mg1       0     0       0 .790 .00411 .00411 .00073       0       0       0
Fe2   .2599   .25    .125 .074 .00346 .00305 .00032       0       0       0
Al2   .2599   .25    .125 .926 .00346 .00305 .00032       0       0       0
Fe3       0    .5 -.02296 .066 .00346 .00299 .00042  .00024       0       0
Mg3       0    .5 -.02296 .934 .00346 .00299 .00042  .00024       0       0
O1    .0187 .2809   .0576      .00276 .00387 .00048 -.00065  .00030  .00030
O2   -.2614 .0372   .1013      .00499 .00335 .00058 -.00041 -.00011 -.00011
O3    .4368 .2961   .0468      .00487 .00282 .00049  .00000  .00011  .00011
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View JMOL 3-D Structure (permalink)
 
Hydroxyl-bastnasite-(Ce)
Download hom/hydroxylbastnasitece.pdf
Yang H, Dembowski R F, Conrad P G, Downs R T
Download am/vol93/AM93_698.pdf
American Mineralogist 93 (2008) 698-701
Crystal structure and Raman spectrum of hydroxyl-bastnasite-(Ce), CeCO3(OH)
Note: changed Ce3(z) to .2579 according to authors
Locality: Trimouns, Luzenac, France
_database_code_amcsd 0004568
12.4112 12.4112 9.8511 90 90 120 P-6
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Ce1  .1099 .2290 .2395 .50 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
Nd1  .1099 .2290 .2395 .24 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
La1  .1099 .2290 .2395 .23 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
Y1   .1099 .2290 .2395 .03 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
Ce2  .4385 .2171 .2555 .50 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
Nd2  .4385 .2171 .2555 .24 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
La2  .4385 .2171 .2555 .23 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
Y2   .4385 .2171 .2555 .03 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
Ce3  .1050 .5591 .2579 .50 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
Nd3  .1050 .5591 .2579 .24 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
La3  .1050 .5591 .2579 .23 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
Y3   .1050 .5591 .2579 .03 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
C1   .4896 .3571     0      .019 .02091 .01587 .02072  .01061       0       0
C2   .2012 .0893     0      .010 .00611 .01337 .00824  .00256       0       0
C3   .3015 .4669     0      .022 .01672 .02271 .02155  .00573       0       0
C4   .5518 .4178    .5      .013 .01628 .01096 .01121  .00913       0       0
C5   .2397 .4656    .5      .011 .01865 .00655 .00515  .00494       0       0
C6   .2028 .0255    .5      .010 .01125 .00699 .00956  .00400       0       0
O1   .4887 .2479     0      .025 .02315 .02957 .01126  .00514       0       0
O2   .4924 .4052 .1139      .014 .02507 .01163 .00697  .01039 -.00075 -.00124
O3   .0288 .1690     0      .014 .00602 .01812 .01395  .00219       0       0
O4   .2341 .1490 .1136      .010 .00832 .01286 .00910  .00598 -.00206 -.00329
O5   .1619 .5875     0      .029 .03082 .03535 .01499  .01125       0       0
O6   .2515 .4195 .1130      .016 .01357 .01455 .00620 -.00223  .00119  .00273
O7   .4997 .2993    .5      .014 .01271 .02244 .01019  .01170       0       0
O8   .5185 .0962 .3865      .012 .01829 .01186 .01005  .01000 -.00519 -.00216
O9   .3596 .5242    .5      .013 .01508 .01439 .00677  .00436       0       0
O10  .1787 .4333 .3863      .010 .01262 .01287 .00621  .00852 -.00497 -.00235
O11  .0819 .1799    .5      .012 .01212 .02296 .01091  .01594       0       0
O12  .2511 .0738 .3868      .010 .01217 .00893 .00587  .00208  .00321  .00137
OH1      0     0 .2681 .65  .019 .01603 .01603 .02355  .00802       0       0
F1       0     0 .2681 .35  .019 .01603 .01603 .02355  .00802       0       0
OH2    2/3   1/3 .2375 .65  .022 .01478 .01478 .03605  .00739       0       0
F2     2/3   1/3 .2375 .35  .022 .01478 .01478 .03605  .00739       0       0
OH3    1/3   2/3 .2377 .65  .018 .01448 .01448 .02562  .00724       0       0
F3     1/3   2/3 .2377 .35  .018 .01448 .01448 .02562  .00724       0       0
OH4  .3226 .3212 .3217 .65  .018 .01772 .01448 .02295  .00898 -.00044 -.00175
F4   .3226 .3212 .3217 .35  .018 .01772 .01448 .02295  .00898 -.00044 -.00175
OH5  .3438 .0002 .1793 .65  .018 .01799 .02112 .01619  .01069 -.00203 -.00050
F5   .3438 .0002 .1793 .35  .018 .01799 .02112 .01619  .01069 -.00203 -.00050
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Hydroxylbastnasite-(Ce)
Download hom/hydroxylbastnasitece.pdf
Yang H, Dembowski R F, Conrad P G, Downs R T
Download am/vol93/AM93_698.pdf
American Mineralogist 93 (2008) 698-701
Crystal structure and Raman spectrum of hydroxyl-bastnasite-(Ce), CeCO3(OH)
Note: changed Ce3(z) to .2579 according to authors
Locality: Trimouns, Luzenac, France
_database_code_amcsd 0004569
12.4112 12.4112 9.8511 90 90 120 P-6
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Ce1  .1099 .2290 .2395 .50 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
Nd1  .1099 .2290 .2395 .24 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
La1  .1099 .2290 .2395 .23 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
Y1   .1099 .2290 .2395 .03 .0075 .00791 .00662 .00746  .00328  .00173 -.00010
Ce2  .4385 .2171 .2555 .50 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
Nd2  .4385 .2171 .2555 .24 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
La2  .4385 .2171 .2555 .23 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
Y2   .4385 .2171 .2555 .03 .0087 .00619 .00715 .01206  .00274 -.00005  .00288
Ce3  .1050 .5591 .2579 .50 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
Nd3  .1050 .5591 .2579 .24 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
La3  .1050 .5591 .2579 .23 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
Y3   .1050 .5591 .2579 .03 .0077 .00625 .00717 .00931  .00299 -.00019  .00183
C1   .4896 .3571     0      .019 .02091 .01587 .02072  .01061       0       0
C2   .2012 .0893     0      .010 .00611 .01337 .00824  .00256       0       0
C3   .3015 .4669     0      .022 .01672 .02271 .02155  .00573       0       0
C4   .5518 .4178    .5      .013 .01628 .01096 .01121  .00913       0       0
C5   .2397 .4656    .5      .011 .01865 .00655 .00515  .00494       0       0
C6   .2028 .0255    .5      .010 .01125 .00699 .00956  .00400       0       0
O1   .4887 .2479     0      .025 .02315 .02957 .01126  .00514       0       0
O2   .4924 .4052 .1139      .014 .02507 .01163 .00697  .01039 -.00075 -.00124
O3   .0288 .1690     0      .014 .00602 .01812 .01395  .00219       0       0
O4   .2341 .1490 .1136      .010 .00832 .01286 .00910  .00598 -.00206 -.00329
O5   .1619 .5875     0      .029 .03082 .03535 .01499  .01125       0       0
O6   .2515 .4195 .1130      .016 .01357 .01455 .00620 -.00223  .00119  .00273
O7   .4997 .2993    .5      .014 .01271 .02244 .01019  .01170       0       0
O8   .5185 .0962 .3865      .012 .01829 .01186 .01005  .01000 -.00519 -.00216
O9   .3596 .5242    .5      .013 .01508 .01439 .00677  .00436       0       0
O10  .1787 .4333 .3863      .010 .01262 .01287 .00621  .00852 -.00497 -.00235
O11  .0819 .1799    .5      .012 .01212 .02296 .01091  .01594       0       0
O12  .2511 .0738 .3868      .010 .01217 .00893 .00587  .00208  .00321  .00137
OH1      0     0 .2681 .65  .019 .01603 .01603 .02355  .00802       0       0
F1       0     0 .2681 .35  .019 .01603 .01603 .02355  .00802       0       0
OH2    2/3   1/3 .2375 .65  .022 .01478 .01478 .03605  .00739       0       0
F2     2/3   1/3 .2375 .35  .022 .01478 .01478 .03605  .00739       0       0
OH3    1/3   2/3 .2377 .65  .018 .01448 .01448 .02562  .00724       0       0
F3     1/3   2/3 .2377 .35  .018 .01448 .01448 .02562  .00724       0       0
OH4  .3226 .3212 .3217 .65  .018 .01772 .01448 .02295  .00898 -.00044 -.00175
F4   .3226 .3212 .3217 .35  .018 .01772 .01448 .02295  .00898 -.00044 -.00175
OH5  .3438 .0002 .1793 .65  .018 .01799 .02112 .01619  .01069 -.00203 -.00050
F5   .3438 .0002 .1793 .35  .018 .01799 .02112 .01619  .01069 -.00203 -.00050
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 12
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