American Mineralogist Crystal Structure Database

94 matching records for this search.

Clintonite-1M
 
Joswig W, Amthauer G, Takeuchi Y
Download am/vol71/AM71_1194.pdf
American Mineralogist 71 (1986) 1194-1197
Neutron-diffraction and Mossbauer spectroscopic study of clintonite
(xanthophyllite)
_database_code_amcsd 0001045
5.2037 9.0126 9.8145 90 100.26 90 C2/m
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       .5     .5      0       .0100  .0077  .0070      0  .0023      0
Mg1       0     .5     .5  .73  .0034  .0037  .0072      0  .0012      0
Al1       0     .5     .5  .22  .0034  .0037  .0072      0  .0012      0
Fe1       0     .5     .5  .05  .0034  .0037  .0072      0  .0012      0
Mg2      .5 .32982     .5  .77  .0048  .0047  .0073      0  .0014      0
Al2      .5 .32982     .5  .23  .0048  .0047  .0073      0  .0014      0
Ti2      .5 .32982     .5 .003  .0048  .0047  .0073      0  .0014      0
Si3  .57049 .16705 .20976 .300  .0061  .0047  .0061 -.0004  .0012  .0001
Al3  .57049 .16705 .20976 .673  .0061  .0047  .0061 -.0004  .0012  .0001
Fe3  .57049 .16705 .20976 .027  .0061  .0047  .0061 -.0004  .0012  .0001
O1   .42771      0 .15161       .0122  .0107  .0105      0  .0005      0
O2   .86158 .18853 .15029       .0113  .0117  .0109 -.0012  .0031 -.0010
O3   .63088 .16856 .38782       .0108  .0093  .0085 -.0001  .0016  .0005
O4   .62827     .5 .39774       .0104  .0135  .0068      0  .0013      0
H     .5966     .5  .3001       .0516  .0607  .0099      0  .0025      0
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: A44
_database_code_amcsd 0002392
5.3899 9.3367 10.3086 90 100.16 90 C2/m
atom     x     y     z  occ Biso
SiT  .5746 .1664 .2254  .75 1.07
AlT  .5746 .1664 .2254  .25 1.07
Fe1      0    .5    .5        .9
Fe2      0 .8333    .5      1.60
K        0     0     0 .956  3.8
O1   .8138 .2410 .1777       3.2
O2   .5457     0 .1676       2.4
O3   .6373 .1675 .3939       1.5
O4   .1367     0 .3860       1.9
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: sd12no.10
_database_code_amcsd 0002393
5.3944 9.3454 10.3284 90 100.22 90 C2/m
atom     x     y     z occ  Biso
SiT  .5714 .1668 .2258 .718   .6
AlT  .5714 .1668 .2258 .282   .6
Al1      0    .5    .5 .952   .7
Fe1      0    .5    .5 .048   .7
Al2      0 .8333    .5 .036  .97
Fe2      0 .8333    .5 .958  .97
K        0     0     0  .99  4.0
O1   .8085 .2466 .1744       2.5
O2   .5417     0 .1722        .9
O3   .6365 .1665 .3940        .9
O4   .1323     0 .3877       1.4
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: sd37no.10
_database_code_amcsd 0002394
5.3812 9.3234 10.2934 90 100.22 90 C2/m
atom     x     y     z occ Biso
SiT  .5724 .1667 .2260 .665 .77
AlT  .5724 .1667 .2260 .335 .77
Al1      0    .5    .5 .100  .7
Fe1      0    .5    .5 .900  .7
Al2      0 .8323    .5 .114 .97
Fe2      0 .8323    .5 .890 .97
K        0     0     0 .964 2.8
O1   .8201 .2308 .1758      2.3
O2   .5277     0 .1700      1.2
O3   .6368 .1678 .3933      1.2
O4   .1329     0 .3909      1.1
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Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: sd50no.10
_database_code_amcsd 0002395
5.3732 9.3097 10.2807 90 100.24 90 C2/m
atom     x     y     z  occ Biso
SiT  .5720 .1670 .2261 .648  .69
AlT  .5720 .1670 .2261 .352  .69
Al1      0    .5    .5 .136   .5
Fe1      0    .5    .5 .864   .5
Al2      0 .8318    .5 .184 1.08
Fe2      0 .8318    .5 .852 1.08
K        0     0     0 .936  2.1
O1   .8251 .2255 .1759       1.8
O2   .5216     0 .1711       1.6
O3   .6370 .1690 .3943       1.3
O4   .1332     0 .3924       1.6
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: sd62no.10
_database_code_amcsd 0002396
5.3635 9.2929 10.2837 90 100.28 90 C2/m
atom     x     y     z  occ Biso
SiT  .5748 .1674 .2269 .608  .99
AlT  .5748 .1674 .2269 .392  .99
Al1      0    .5    .5 .122   .9
Fe1      0    .5    .5 .878   .9
Al2      0 .8327    .5 .231  1.1
Fe2      0 .8327    .5 .775  1.1
K        0     0     0 .940  2.4
O1   .8290 .2237 .1770       2.0
O2   .5117     0 .1734       1.9
O3   .6391 .1689 .3950       2.0
O4   .1310     0 .3926       1.6
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: sd75no.10
_database_code_amcsd 0002397
5.3607 9.2874 10.2664 90 100.30 90 C2/m
atom     x     y     z  occ Biso
SiT  .5740 .1665 .2266  .58  .68
AlT  .5740 .1665 .2266  .42  .68
Al1      0    .5    .5 .864   .8
Fe1      0    .5    .5 .136   .8
Al2      0 .8319    .5 .306  .95
Fe2      0 .8319    .5 .744  .95
K        0     0     0 .928  1.9
O1   .8333 .2205 .1768       2.1
O2   .5069     0 .1740       1.8
O3   .6384 .1697 .3945       1.9
O4   .1309     0 .3928       1.4
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: sd87no.10
_database_code_amcsd 0002398
5.3582 9.2819 10.2688 90 100.39 90 C2/m
atom     x     y     z  occ Biso
SiT  .5741 .1673 .2271  .57  .73
AlT  .5741 .1673 .2271  .43  .73
Al1      0    .5    .5 .132   .7
Fe1      0    .5    .5 .868   .7
Al2      0 .8327    .5 .334  1.0
Fe2      0 .8327    .5 .722  1.0
K        0     0     0 .920  2.0
O1   .8343 .2190 .1766       2.0
O2   .5020     0 .1748       2.2
O3   .6385 .1700 .3958       1.9
O4   .1289     0 .3928       1.4
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Annite
Download hom/annite.pdf
Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
Download am/vol85/AM85_449.pdf
American Mineralogist 85 (2000) 449-465
Spectroscopic and structural properties of synthetic micas on the
annite-siderophyllite binary: Synthesis, crystal structure refinement,
Mossbauer, and infrared spectroscopy
Sample: G-117
_database_code_amcsd 0002399
5.377 9.308 10.283 90 100.22 90 C2/m
atom     x      y      z  occ Biso
SiT  .5754 .16681 .22579 .638  .99
AlT  .5754 .16681 .22579 .112  .99
Al1      0     .5     .5       .87
Fe1      0     .5     .5       .87
Al2      0 .83196     .5       .89
Fe2      0 .83196     .5       .89
K        0      0      0  .99 2.85
Na       0      0      0  .01 2.85
O1   .8260  .2298  .1695      2.01
O2   .5158      0  .1706      1.93
O3   .6319  .1679  .3918      1.44
O4   .1271      0  .3963      1.61
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View JMOL 3-D Structure (permalink)
 
Suredaite
 
Paar W H, Miletich R, Topa D, Criddle A J, De Brodtkorb M K, Amthauer G, Tippelt G
Download am/vol85/AM85_1066.pdf
American Mineralogist 85 (2000) 1066-1075
Suredaite, PbSnS3, a new mineral species, from the Pirquitas Ag-Sn deposit,
NW-Argentina: Mineralogy and crystal structure
_database_code_amcsd 0002474
8.8221 3.7728 14.0076 90 90 90 Pnma
atom      x   y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
PbA   .5030 .75  .1705 .92  .0109  .0269  .0034      0 -.0001      0
SnA   .5030 .75  .1705 .08  .0109  .0269  .0034      0 -.0001      0
SnB   .1655 .25  .0521 .99  .0037  .0223  .0014      0  .0002      0
FeB   .1655 .25  .0521 .01  .0037  .0223  .0014      0  .0002      0
S1   -.0114 .75  .1062      .0063   .017  .0015      0 -.0014      0
S2    .3394 .75 -.0066      .0012   .031  .0013      0 -.0006      0
S3    .2855 .25  .2132      .0075   .015  .0016      0 -.0020      0
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bx000_1
Locality: synthetic
_database_code_amcsd 0003425
5.4268 14.7631 5.5969 90 90 90 Pnma
atom     x      y      z  Uiso
Ca   .4808 .10798  .0227 .0073
FeM      0      0      0 .0049
FeT  .9461    .25 .93403 .0046
O1   .2628  .9843  .2370 .0070
O2   .0240  .1406  .0735 .0087
O3   .5991    .25  .8741 .0074
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht005_2
Locality: synthetic
_database_code_amcsd 0003426
5.4217 14.7432 5.5960 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Ca   .48141 .10802 .02331      .0065
FeM       0      0      0 .966 .0033
AlM       0      0      0 .034 .0033
FeT  .94628    .25 .93351 .920 .0026
AlT  .94628    .25 .93351 .080 .0026
O1    .2622 .98432  .2375      .0062
O2    .0236 .14090  .0723      .0082
O3    .5992    .25  .8736      .0063
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Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht015_1
Locality: synthetic
_database_code_amcsd 0003427
5.4140 14.7163 5.5947 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Ca   .48243 .10813 .02388      .0068
FeM       0      0      0 .952 .0036
AlM       0      0      0 .048 .0036
FeT  .94682    .25 .93280 .844 .0032
AlT  .94682    .25 .93280 .156 .0032
O1    .2610 .98458  .2386      .0063
O2    .0232  .1416  .0719      .0087
O3    .6007    .25  .8720      .0070
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View JMOL 3-D Structure (permalink)
 
Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht025_2
Locality: synthetic
_database_code_amcsd 0003428
5.4071 14.6949 5.5941 90 90 90 Pnma
atom     x      y      z  occ  Uiso
Ca   .4832 .10819 .02402      .0074
FeM      0      0      0 .964 .0050
AlM      0      0      0 .036 .0050
FeT  .9472    .25  .9325 .760 .0031
AlT  .9472    .25  .9325 .240 .0031
O1   .2604  .9847  .2394      .0062
O2   .0223  .1415  .0719      .0092
O3   .6026    .25  .8711      .0072
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View JMOL 3-D Structure (permalink)
 
Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht030_3
Locality: synthetic
_database_code_amcsd 0003429
5.4027 14.6779 5.5923 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Ca   .48378 .10821 .02456      .0089
FeM       0      0      0 .932 .0060
AlM       0      0      0 .068 .0060
FeT  .94757    .25 .93200 .703 .0046
AlT  .94757    .25 .93200 .297 .0046
O1    .2596  .9849  .2404      .0084
O2    .0227  .1419  .0719      .0109
O3    .6034    .25  .8698      .0099
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Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht035_1
Locality: synthetic
_database_code_amcsd 0003430
5.3986 14.6631 5.5910 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Ca   .48454 .10834 .02498      .0079
FeM       0      0      0 .906 .0048
AlM       0      0      0 .094 .0048
FeT  .94803    .25 .93142 .686 .0041
AlT  .94803    .25 .93142 .314 .0041
O1    .2589 .98498  .2412      .0077
O2    .0220 .14226  .0713      .0101
O3    .6045    .25  .8687      .0088
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Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht040_2
Locality: synthetic
_database_code_amcsd 0003431
5.3936 14.6476 5.5899 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Ca   .48477 .10835 .02493      .0077
FeM       0      0      0 .920 .0048
AlM       0      0      0 .080 .0048
FeT  .94805    .25 .93132 .639 .0038
AlT  .94805    .25 .93132 .361 .0038
O1    .2589 .98509  .2411      .0078
O2    .0215  .1422  .0713      .0101
O3    .6052    .25  .8686      .0087
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Srebrodolskite
Download hom/srebrodolskite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bf80i_2
Locality: synthetic
_database_code_amcsd 0003432
5.3876 14.6302 5.5877 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Ca   .48559 .10864 .02569      .0081
FeM       0      0      0 .880 .0048
AlM       0      0      0 .120 .0048
FeT   .9490    .25  .9308 .660 .0049
AlT   .9490    .25  .9308 .340 .0049
O1    .2579  .9852  .2423      .0080
O2    .0206  .1427  .0707      .0101
O3    .6056    .25  .8683      .0094
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Brownmillerite
Download hom/brownmillerite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht55_1
Locality: synthetic
_database_code_amcsd 0003433
5.3808 14.6131 5.5911 90 90 90 I2mb
atom      x      y      z  occ  Uiso
Ca   .49099 .10817 .02643      .0064
FeM  .00101      0      0 .862 .0032
AlM  .00101      0      0 .138 .0032
FeT   .9526    .25  .9299 .586 .0027
AlT   .9526    .25  .9299 .414 .0027
O1    .2500  .9858  .2532      .0061
O2    .0247  .1427  .0699      .0089
O3    .6097    .25  .8685      .0074
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Brownmillerite
Download hom/brownmillerite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht50_2
Locality: synthetic
_database_code_amcsd 0003434
5.3832 14.6214 5.5916 90 90 90 I2mb
atom     x      y      z  occ  Uiso
Ca   .4912 .10820 .02655      .0063
FeM  .0011      0      0 .849 .0030
AlM  .0011      0      0 .151 .0030
FeT  .9523    .25  .9300 .561 .0023
AlT  .9523    .25  .9300 .439 .0023
O1   .2494 .98593  .2531      .0060
O2   .0238  .1426  .0697      .0085
O3   .6102    .25  .8677      .0072
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Brownmillerite
Download hom/brownmillerite.pdf
Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht070_1
Locality: synthetic
_database_code_amcsd 0003435
5.3714 14.5805 5.5847 90 90 90 I2mb
atom     x     y     z  occ  Uiso
Ca   .4911 .1083 .0265      .0066
FeM  .0006     0     0 .851 .0032
AlM  .0006     0     0 .149 .0032
FeT  .9528   .25 .9296 .486 .0016
AlT  .9528   .25 .9296 .514 .0016
O1   .2501 .9860 .2530      .0064
O2   .0240 .1429 .0697      .0097
O3   .6106   .25 .8652      .0084
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht120_6
Locality: synthetic
_database_code_amcsd 0003436
5.3569 14.5407 5.5735 90 90 90 I2mb
atom      x      y      z  occ  Uiso
Ca   .49115 .10854 .02705      .0076
FeM   .0006      0      0 .791 .0047
AlM   .0006      0      0 .209 .0047
FeT   .9528    .25 .92900 .420 .0043
AlT   .9528    .25 .92900 .580 .0043
O1    .2494 .98611  .2530      .0074
O2    .0228 .14334  .0691      .0101
O3    .6135    .25  .8640      .0083
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht095_2
Locality: synthetic
_database_code_amcsd 0003437
5.3510 14.5256 5.5685 90 90 90 I2mb
atom     x      y      z  occ  Uiso
Ca   .4913 .10859 .02718      .0062
FeM  .0005      0      0 .783 .0037
AlM  .0005      0      0 .217 .0037
FeT  .9527    .25  .9283 .351 .0027
AlT  .9527    .25  .9283 .649 .0027
O1   .2494  .9864  .2529      .0062
O2   .0216  .1433  .0686      .0088
O3   .6146    .25  .8633      .0070
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht100_2
Locality: synthetic
_database_code_amcsd 0003438
5.3469 14.5149 5.5640 90 90 90 I2mb
atom      x      y      z  occ  Uiso
Ca   .49141 .10855 .02702      .0069
FeM   .0006      0      0 .758 .0044
AlM   .0006      0      0 .242 .0044
FeT   .9524    .25  .9283 .333 .0036
AlT   .9524    .25  .9283 .667 .0036
O1    .2484  .9865  .2528      .0068
O2    .0215  .1435  .0686      .0093
O3    .6151    .25  .8620      .0077
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht110n1
Locality: synthetic
_database_code_amcsd 0003439
5.3369 14.4945 5.5548 90 90 90 I2mb
atom     x      y      z  occ  Uiso
Ca   .4914 .10852 .02709      .0064
FeM  .0004      0      0 .733 .0036
AlM  .0004      0      0 .267 .0036
FeT  .9526    .25  .9278 .281 .0025
AlT  .9526    .25  .9278 .719 .0025
O1   .2486  .9864  .2519      .0061
O2   .0203  .1440  .0674      .0095
O3   .6172    .25  .8608      .0063
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht120n2
Locality: synthetic
_database_code_amcsd 0003440
5.3269 14.4687 5.5433 90 90 90 I2mb
atom     x      y     z  occ  Uiso
Ca   .4914 .10871 .0271      .0073
FeM  .0004      0     0 .684 .0044
AlM  .0004      0     0 .316 .0044
FeT  .9526    .25 .9275 .238 .0030
AlT  .9526    .25 .9275 .762 .0030
O1   .2481  .9868 .2535      .0072
O2   .0200  .1437 .0666      .0101
O3   .6168    .25 .8610      .0082
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht130_2
Locality: synthetic
_database_code_amcsd 0003441
5.3093 14.4534 5.5230 90 90 90 I2mb
atom      x      y      z  occ  Uiso
Ca    .4917 .10850 .02695      .0074
FeM  -.0003      0      0 .594 .0049
AlM  -.0003      0      0 .406 .0049
FeT   .9527    .25  .9270 .147 .0031
AlT   .9527    .25  .9270 .853 .0031
O1    .2485  .9871  .2536      .0073
O2    .0196  .1438  .0662      .0110
O3    .6184    .25  .8586      .0070
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Brownmillerite
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Redhammer G J, Tippelt G, Roth G, Amthauer G
Download am/vol89/AM89_405.pdf
American Mineralogist 89 (2004) 405-420
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
Single-crystal X-ray diffraction at 25 deg C and high temperature
X-ray powder diffraction (25 C <= T <= 1000 C)
Sample: bht140_2
Locality: synthetic
_database_code_amcsd 0003442
5.2991 14.4434 5.5099 90 90 90 I2mb
atom      x      y     z  occ  Uiso
Ca    .4919 .10859 .0266      .0091
FeM  -.0004      0     0 .541 .0071
AlM  -.0004      0     0 .459 .0071
FeT   .9527    .25 .9264 .113 .0054
AlT   .9527    .25 .9264 .887 .0054
O1    .2481  .9875 .2522      .0090
O2    .0185  .1438 .0648      .0118
O3    .6183    .25 .8593      .0093
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Hd21, T = 298 K
_database_code_amcsd 0004193
9.8450 9.0293 5.2450 90 104.775 90 C2/c
atom     x     y     z  Uiso
Ca2      0 .3003   .25 .0072
Fe1      0 .9075   .25 .0046
Si   .2878 .0924 .2325 .0036
O1   .1196 .0901 .1523 .0055
O2   .3628 .2464 .3232 .0075
O3   .3501 .0197 .9926 .0061
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Hd21, T = 200 K
_database_code_amcsd 0004194
9.8395 9.0177 5.2425 90 104.724 90 C2/c
atom     x     y      z  Uiso
Ca2      0 .3008    .25 .0054
Fe1      0 .9079    .25 .0035
Si   .2878 .0927  .2322 .0028
O1   .1194 .0907  .1528 .0051
O2   .3629 .2465  .3237 .0062
O3   .3503 .0202 -.0078 .0051
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Hd21, T = 100K
_database_code_amcsd 0004195
9.8357 9.0078 5.2408 90 104.664 90 C2/c
atom     x     y     z  Uiso
Ca2      0 .3012   .25 .0036
Fe1      0 .9082   .25 .0025
Si   .2879 .0928 .2321 .0022
O1   .1195 .0909 .1523 .0038
O2   .3631 .2467 .3241 .0047
O3   .3504 .0206 .9912 .0037
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae051, T = 298 K
_database_code_amcsd 0004196
9.8354 9.0108 5.2560 90 105.088 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3003   .25 .949 .0100
Na2       0 .3003   .25 .051 .0100
Fe2+1     0 .9069   .25 .949 .0067
Fe3+1     0 .9069   .25 .051 .0067
Si    .2879 .0923 .2326      .0044
O1    .1189 .0893 .1502      .0077
O2    .3624 .2473 .3226      .0098
O3    .3502 .0190 .9946      .0082
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Hd102m, T = 298 K
_database_code_amcsd 0004197
9.8248 8.9973 5.2549 90 105.013 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3006   .25 .904 .0086
Na2       0 .3006   .25 .096 .0086
Fe2+1     0 .9064   .25 .904 .0054
Fe3+1     0 .9064   .25 .096 .0054
Si    .2878 .0922 .2328      .0040
O1    .1189 .0888 .1503      .0076
O2    .3619 .2476 .3214      .0088
O3    .3505 .0183 .9954      .0075
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae151, T = 298 K
_database_code_amcsd 0004198
9.8067 8.9852 5.2886 90 105.356 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3016   .25 .850 .0101
Na2       0 .3016   .25 .150 .0101
Fe2+1     0 .9055   .25 .850 .0067
Fe3+1     0 .9055   .25 .150 .0067
Si    .2880 .0923 .2323      .0039
O1    .1179 .0873 .1477      .0089
O2    .3614 .2493 .3201      .0107
O3    .3506 .0172 .9963      .0093
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae201, T = 298 K
_database_code_amcsd 0004199
9.7929 8.9656 5.2696 90 105.496 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3011   .25 .758 .0114
Na2       0 .3011   .25 .242 .0114
Fe2+1     0 .9049   .25 .758 .0073
Fe3+1     0 .9049   .25 .242 .0073
Si    .2881 .0920 .2327      .0049
O1    .1172 .0865 .1476      .0105
O2    .3612 .2498 .3184      .0117
O3    .3508 .0167 .9987      .0099
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae251, T = 298 K
_database_code_amcsd 0004200
9.7938 8.9685 5.2632 90 105.520 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3013   .25 .742 .0093
Na2       0 .3013   .25 .258 .0093
Fe2+1     0 .9049   .25 .742 .0054
Fe3+1     0 .9049   .25 .258 .0054
Si    .2881 .0918 .2328      .0031
O1    .1174 .0865 .1476      .0078
O2    .3608 .2496 .3177      .0090
O3    .3505 .0165 .9987      .0078
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Hedenbergite
Download hom/hedenbergite.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae401, T = 298 K
_database_code_amcsd 0004201
9.7560 8.9252 5.2739 90 106.031 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3007   .25 .615 .0103
Na2       0 .3007   .25 .385 .0103
Fe2+1     0 .9037   .25 .615 .0056
Fe3+1     0 .9037   .25 .385 .0056
Si    .2885 .0914 .2335      .0035
O1    .1166 .0845 .1459      .0081
O2    .3603 .2507 .3151      .0094
O3    .3510 .0153 .0012      .0074
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae451, T = 298 K
_database_code_amcsd 0004202
9.7428 8.9091 5.2750 90 106.126 90 C2/c
atom      x     y     z occ  Uiso
Ca2       0 .3013   .25 .55 .0106
Na2       0 .3013   .25 .45 .0106
Fe2+1     0 .9028   .25 .55 .0064
Fe3+1     0 .9028   .25 .45 .0064
Si    .2887 .0915 .2335     .0040
O1    .1162 .0832 .1437     .0103
O2    .3594 .2513 .3112     .0102
O3    .3508 .0133 .0031     .0081
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae503
_database_code_amcsd 0004203
9.7412 8.9086 5.2776 90 106.221 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3007   .25 .506 .0121
Na2       0 .3007   .25 .494 .0121
Fe2+1     0 .9025   .25 .506 .0061
Fe3+1     0 .9025   .25 .494 .0061
Si    .2887 .0910 .2336      .0043
O1    .1163 .0829 .1444      .0088
O2    .3595 .2518 .3126      .0096
O3    .3511 .0138 .0036      .0086
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Aegirine
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae504
_database_code_amcsd 0004204
9.7412 8.9086 5.2776 90 106.221 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3010   .25 .512 .0088
Ca2       0 .3010   .25 .488 .0088
Fe3+1     0 .9024   .25 .512 .0039
Fe2+1     0 .9024   .25 .488 .0039
Si    .2888 .0906 .2337      .0024
O1    .1163 .0832 .1439      .0069
O2    .3595 .2514 .3133      .0068
O3    .3511 .0137 .0024      .0059
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae504, T = 200 K
_database_code_amcsd 0004205
9.7361 8.9020 5.2733 90 106.099 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3011   .25 .503 .0074
Na2       0 .3011   .25 .497 .0074
Fe2+1     0 .9028   .25 .503 .0038
Fe3+1     0 .9028   .25 .497 .0038
Si    .2888 .0911 .2338      .0024
O1    .1158 .0831 .1441      .0068
O2    .3597 .2522 .3133      .0072
O3    .3511 .0144 .0033      .0061
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Hedenbergite
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae504, T = 90 K
_database_code_amcsd 0004206
9.7266 8.8959 5.2691 90 106.067 90 C2/c
atom      x     y     z  occ  Uiso
Ca2       0 .3013   .25 .501 .0055
Na2       0 .3013   .25 .499 .0055
Fe2+1     0 .9031   .25 .501 .0030
Fe3+1     0 .9031   .25 .499 .0030
Si    .2889 .0912 .2340      .0020
O1    .1158 .0836 .1445      .0058
O2    .3598 .2525 .3139      .0057
O3    .3512 .0147 .0026      .0045
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Aegirine
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Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae601, T = 298 K
_database_code_amcsd 0004208
9.7176 8.8792 5.2828 90 106.530 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3011   .25 .604 .0122
Ca2       0 .3011   .25 .396 .0122
Fe3+1     0 .9016   .25 .604 .0064
Fe2+1     0 .9016   .25 .396 .0064
Si    .2892 .0908 .2335      .0042
O1    .1154 .0815 .1420      .0087
O2    .3592 .2531 .3093      .0107
O3    .3513 .0126 .0050      .0089
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae701, T = 298 K
_database_code_amcsd 0004209
9.6993 8.8579 5.2813 90 106.637 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3009   .25 .711 .0108
Ca2       0 .3009   .25 .289 .0108
Fe3+1     0 .9012   .25 .711 .0040
Fe2+1     0 .9012   .25 .289 .0040
Si    .2894 .0904 .2340      .0029
O1    .1152 .0818 .1413      .0056
O2    .3586 .2532 .3078      .0076
O3    .3514 .0118 .0074      .0055
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae751, T = 298 K
_database_code_amcsd 0004210
9.6953 8.8491 5.2856 90 106.778 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3005   .25 .751 .0104
Ca2       0 .3005   .25 .249 .0104
Fe3+1     0 .9006   .25 .751 .0053
Fe2+1     0 .9006   .25 .249 .0053
Si    .2897 .0905 .2336      .0018
O1    .1147 .0804 .1400      .0047
O2    .3590 .2544 .3063      .0072
O3    .3514 .0121 .0074      .0056
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae801
_database_code_amcsd 0004211
9.6804 8.8337 5.2831 90 106.877 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3004   .25 .825 .0131
Ca2       0 .3004   .25 .175 .0131
Fe3+1     0 .9003   .25 .825 .0055
Fe2+1     0 .9003   .25 .175 .0055
Si    .2899 .0904 .2343      .0039
O1    .1148 .0797 .1402      .0058
O2    .3587 .2544 .3050      .0086
O3    .3508 .0105 .0084      .0072
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae851
_database_code_amcsd 0004212
9.6654 8.8184 5.2805 90 106.976 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3001   .25 .851 .0127
Ca2       0 .3001   .25 .149 .0127
Fe3+1     0 .8997   .25 .851 .0046
Fe2+1     0 .8997   .25 .149 .0046
Si    .2900 .0899 .2346      .0036
O1    .1147 .0794 .1392      .0059
O2    .3587 .2548 .3038      .0090
O3    .3518 .0099 .0088      .0071
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae901, T = 298 K
_database_code_amcsd 0004213
9.6666 8.8099 5.2916 90 107.195 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .3003   .25 .898 .0117
Ca2       0 .3003   .25 .102 .0117
Fe3+1     0 .8994   .25 .898 .0022
Fe2+1     0 .8994   .25 .102 .0022
Si    .2903 .0895 .2346      .0013
O1    .1147 .0787 .1387      .0041
O2    .3584 .2555 .3015      .0053
O3    .3519 .0087 .0095      .0044
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Ae951, T = 298 K
_database_code_amcsd 0004214
9.6554 8.7998 5.2900 90 107.304 90 C2/c
atom      x     y     z  occ  Uiso
Na2       0 .2994   .25 .951 .0134
Ca2       0 .2994   .25 .049 .0134
Fe3+1     0 .8992   .25 .951 .0034
Fe2+1     0 .8992   .25 .049 .0034
Si    .2905 .0896 .2352      .0027
O1    .1144 .0786 .1381      .0044
O2    .3586 .2555 .3019      .0077
O3    .3520 .0088 .0111      .0056
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: nahp22, T = 298 K
_database_code_amcsd 0004215
9.6554 8.7952 5.2942 90 107.396 90 C2/c
atom     x     y     z  Uiso
Na2      0 .2988   .25 .0094
Fe1      0 .8990   .25 .0025
Si   .2908 .0896 .2360 .0022
O1   .1143 .0785 .1384 .0031
O2   .3591 .2553 .3015 .0062
O3   .3523 .0076 .0130 .0050
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Aegirine
Download hom/aegirine.pdf
Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
Download am/vol91/AM91_1271.pdf
American Mineralogist 91 (2006) 1271-1292
Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
Locality: synthetic
Sample: Nahp22a, T = 298 K
_database_code_amcsd 0004216
9.6554 8.7952 5.2942 90 107.396 90 C2/c
atom     x     y     z  Uiso
Na2      0 .2989   .25 .0106
Fe1      0 .8989   .25 .0046
Si   .2907 .0893 .2358 .0028
O1   .1144 .0785 .1379 .0068
O2   .3589 .2558 .3015 .0095
O3   .3519 .0081 .0129 .0084
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FeGeO3
 
Redhammer G J, Senyshyn A, Tippelt G, Pietzonka C, Treutmann W, Roth G, Amthauer G
 
American Mineralogist 97 (2012) 694-706
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
T = 4 K
Locality: Synthetic
_database_code_amcsd 0019004
9.7850 9.1324 5.1924 90 101.751 90 C2/c
atom      x     y     z  Uiso
Fe1       0 .9082   .25 .0034
Fe2       0 .2702   .25 .0032
Ge   .30050 .0929 .2157 .0032
O1    .1183 .0900 .1386 .0044
O2    .3833 .2402 .3793 .0035
O3    .3594 .0661 .9138 .0026
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FeGeO3
 
Redhammer G J, Senyshyn A, Tippelt G, Pietzonka C, Treutmann W, Roth G, Amthauer G
 
American Mineralogist 97 (2012) 694-706
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
T = 15 K
Locality: Synthetic
_database_code_amcsd 0019005
9.7840 9.1338 5.1924 90 101.753 90 C2/c
atom      x     y     z  Uiso
Fe1       0 .9083   .25 .0034
Fe2       0 .2705   .25 .0040
Ge   .30040 .0929 .2157 .0039
O1    .1185 .0902 .1389 .0049
O2    .3836 .2403 .3797 .0031
O3    .3592 .0661 .9138 .0027
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FeGeO3
 
Redhammer G J, Senyshyn A, Tippelt G, Pietzonka C, Treutmann W, Roth G, Amthauer G
 
American Mineralogist 97 (2012) 694-706
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
T = 30 K
Locality: Synthetic
_database_code_amcsd 0019006
9.7840 9.1342 5.1924 90 101.754 90 C2/c
atom      x     y     z  Uiso
Fe1       0 .9085   .25 .0024
Fe2       0 .2706   .25 .0040
Ge   .30048 .0930 .2155 .0032
O1    .1189 .0906 .1390 .0044
O2    .3840 .2403 .3799 .0019
O3    .3591 .0663 .9132 .0023
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FeGeO3
 
Redhammer G J, Senyshyn A, Tippelt G, Pietzonka C, Treutmann W, Roth G, Amthauer G
 
American Mineralogist 97 (2012) 694-706
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
T = 50 K
Locality: Synthetic
_database_code_amcsd 0019007
9.7838 9.1349 5.1929 90 101.750 90 C2/c
atom      x     y     z  Uiso
Fe1       0 .9086   .25 .0020
Fe2       0 .2706   .25 .0029
Ge   .30032 .0924 .2159 .0039
O1    .1188 .0905 .1403 .0056
O2    .3841 .2406 .3807 .0017
O3    .3589 .0657 .9130 .0016
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FeGeO3
 
Redhammer G J, Senyshyn A, Tippelt G, Pietzonka C, Treutmann W, Roth G, Amthauer G
 
American Mineralogist 97 (2012) 694-706
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
T = 100 K
Locality: Synthetic
_database_code_amcsd 0019008
9.7848 9.1369 5.1936 90 101.764 90 C2/c
atom      x     y     z  Uiso
Fe1       0 .9083   .25 .0023
Fe2       0 .2707   .25 .0025
Ge   .30018 .0925 .2156 .0036
O1    .1190 .0904 .1405 .0050
O2    .3836 .2403 .3811 .0014
O3    .3587 .0659 .9132 .0031
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FeGeO3
 
Redhammer G J, Senyshyn A, Tippelt G, Pietzonka C, Treutmann W, Roth G, Amthauer G
 
American Mineralogist 97 (2012) 694-706
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
T = 298 K
Locality: Synthetic
_database_code_amcsd 0019009
9.7993 9.1491 5.1991 90 101.891 90 C2/c
atom      x     y     z  Uiso
Fe1       0 .9081   .25 .0048
Fe2       0 .2703   .25 .0055
Ge   .30029 .0923 .2162 .0057
O1   .11913 .0906 .1405 .0082
O2    .3840 .2401 .3820 .0062
O3   .35886 .0649 .9144 .0063
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SnSb4S7
 
Topa D, Makovicky E, Schimper H J, Stadler A, Basch A, Dittrich H, Amthauer G
 
The Canadian Mineralogist 48 (2010) 1119-1126
The crystal structure of SnSb4S7, a new member of the meneghinite homologous series
Locality: synthetic
_database_code_amcsd 0017824
11.331 3.865 13.940 90 105.281 90 P2_1/m
atom     x   y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sn   .3791 .25 .2141 .0306  .0454  .0212  .0257      0  .0100      0
Sb1  .6695 .25 .4753 .0173  .0208  .0114  .0195      0  .0049      0
Sb2  .9477 .25 .8864 .0171  .0221  .0111  .0204      0  .0095      0
Sb3  .6608 .25 .0500 .0315  .0400  .0173  .0368      0  .0096      0
Sb4  .0768 .25 .6260 .0220  .0298  .0191  .0199      0  .0116      0
S1   .7524 .25 .3251 .0153   .015   .017   .014      0   .005      0
S2   .9573 .25 .1838 .0221   .027   .020   .022      0   .011      0
S3   .1079 .25 .4583 .0145   .018   .014   .015      0   .009      0
S4   .7646 .25 .7418 .0199    .02   .018   .020      0   .006      0
S5   .4696 .25 .6040 .0151   .014   .011   .021      0   .006      0
S6   .4934 .25 .8896 .0207   .022   .019   .021      0   .006      0
S7   .2327 .25 .0371 .0161   .015   .015   .018      0   .005      0
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Hedenbergite
Download hom/hedenbergite.pdf
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: hd/6
_database_code_amcsd 0006815
9.8475 9.0277 5.2495 90 104.805 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .3004   .25 .06  .36
CaM2     0 .3004   .25 .94  .36
FeM1     0 .9073   .25      .47
SiT  .2869 .0931 .2319      .28
O1   .1230 .0916 .1529      .86
O2   .3644 .2457 .3228     1.08
O3   .3463 .0210 .0020     1.17
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Hedenbergite
Download hom/hedenbergite.pdf
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: hd/10
_database_code_amcsd 0006816
9.8472 9.0288 5.2466 90 104.789 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .3011   .25 .10 1.05
CaM2     0 .3011   .25 .90 1.05
FeM1     0 .9072   .25     1.09
SiT  .2870 .0917 .2318      .68
O1   .1237 .0896 .1492     1.26
O2   .3666 .2434 .3234     1.41
O3   .3452 .0196 .9961     1.58
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Hedenbergite
Download hom/hedenbergite.pdf
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae25/20
_database_code_amcsd 0006817
9.7951 8.9698 5.2634 90 105.523 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2977   .25 .25  .66
CaM2     0 .2977   .25 .75  .66
FeM1     0 .9042   .25      .44
SiT  .2906 .0896 .2395      .39
O1   .1162 .0937 .1580      .58
O2   .3624 .2491 .3109      .77
O3   .3423 .0192 .9940      .65
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Hedenbergite
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae40/20
_database_code_amcsd 0006818
9.7598 8.9277 5.2748 90 106.041 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2984   .25 .40  .49
CaM2     0 .2984   .25 .60  .49
FeM1     0 .9017   .25      .47
SiT  .2883 .0885 .2350      .03
O1   .1194 .0856 .1480     1.02
O2   .3586 .2483 .3197      .92
O3   .3525 .0134 .0018      .15
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Hedenbergite
Download hom/hedenbergite.pdf
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae50/20
_database_code_amcsd 0006819
9.7441 8.9103 5.2791 90 106.225 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2984   .25 .50  .66
CaM2     0 .2984   .25 .50  .66
FeM1     0 .9011   .25      .44
SiT  .2894 .0893 .2345      .39
O1   .1150 .0835 .1472      .58
O2   .3611 .2508 .3048      .77
O3   .3446 .0156 .9968      .65
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Aegirine
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae50/20
_database_code_amcsd 0006820
9.7441 8.9103 5.2791 90 106.225 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2984   .25 .50  .66
CaM2     0 .2984   .25 .50  .66
FeM1     0 .9011   .25      .44
SiT  .2894 .0893 .2345      .39
O1   .1150 .0835 .1472      .58
O2   .3611 .2508 .3048      .77
O3   .3446 .0156 .9968      .65
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Aegirine
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae60/1
_database_code_amcsd 0006821
9.7189 8.8818 5.2835 90 106.598 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2982   .25 .60  .66
CaM2     0 .2982   .25 .40  .66
FeM1     0 .9013   .25      .44
SiT  .2893 .0895 .2368      .39
O1   .1182 .0851 .1469      .58
O2   .3613 .2500 .3127      .77
O3   .3496 .0134 .0049      .65
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Aegirine
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae75/20
_database_code_amcsd 0006822
9.6977 8.8519 5.2861 90 106.765 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2975   .25 .75  .66
CaM2     0 .2975   .25 .25  .66
FeM1     0 .8998   .25      .44
SiT  .2884 .0883 .2361      .39
O1   .1171 .0830 .1351      .58
O2   .3507 .2504 .3128      .77
O3   .3493 .0118 .0105      .65
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Aegirine
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae90/13
_database_code_amcsd 0006823
9.6714 8.8152 5.2926 90 107.166 90 C2/c
atom     x     y     z occ Biso
NaM2     0 .2994   .25 .90  .66
CaM2     0 .2994   .25 .10  .66
FeM1     0 .8992   .25      .44
SiT  .2898 .0893 .2338      .39
O1   .1164 .0788 .1378      .58
O2   .3603 .2550 .3078      .77
O3   .3498 .0122 .0117      .65
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Aegirine
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae100/12
_database_code_amcsd 0006824
9.6549 8.7947 5.2938 90 107.394 90 C2/c
atom     x     y     z Biso
NaM2     0 .3003   .25 1.25
FeM1     0 .8987   .25  .52
SiT  .2905 .0887 .2344  .29
O1   .1141 .0772 .1374  .77
O2   .3586 .2550 .2990  .81
O3   .3494 .0095 .0111  .52
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Aegirine
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Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
 
European Journal of Mineralogy 12 (2000) 105-120
Synthesis and structural properties of clinopyroxenes of the
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
Sample: ae100/F3d
_database_code_amcsd 0006825
9.6543 8.8070 5.2943 90 107.316 90 C2/c
atom     x     y     z Biso
NaM2     0 .2983   .25  .43
FeM1     0 .8985   .25 .478
SiT  .2905 .0889 .2324  .14
O1   .1118 .0772 .1378 1.19
O2   .3599 .2540 .3026  .59
O3   .3489 .0117 .0076  .34
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Na6Cs2[Co6P6O24](OH)2*1.4H2O
 
Bieniok A, Brendel U, Paulus E F, Amthauer G
 
European Journal of Mineralogy 17 (2005) 813-818
Microporous cobalto- and zincophosphates with the
framework-type of cancrinite
Sample: CoPO4-CAN
Locality: synthetic
_database_code_amcsd 0007134
12.8514 12.8514 5.0468 90 90 120 P6_3
atom     x     y     z  occ  Uiso
Na   .7299 .8696 .6045      .0307
Cs   .6667 .3333 .1249      .0317
Co   .6477 .5793 .6262      .0151
P    .9035 .5846 .6256      .0131
O1   .5916 .1400 .6756      .0263
O2   .3568 .0231 .2657      .0224
O3   .8082 .6119 .7288      .0192
O4   .6131 .6906 .8265      .0248
OH5a    .0    .0  .839 .155  .008
OH5b    .0    .0  .049 .084  .008
OH6a  .102  .995  .859 .133  .008
OH6b  .945  .065  .495 .196  .008
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Na6Cs2[Co6P6O24](OH)2*H2O
 
Bieniok A, Brendel U, Paulus E F, Amthauer G
 
European Journal of Mineralogy 17 (2005) 813-818
Microporous cobalto- and zincophosphates with the
framework-type of cancrinite
Sample: ZnPO4-CAN
Locality: synthetic
_database_code_amcsd 0007135
12.794 12.794 5.066 90 90 120 P6_3
atom     x     y     z  occ  Uiso
Na   .7294 .8607 .6224      .0351
Cs   .6667 .3333 .1404      .0333
Zn   .9294 .5789 .6381      .0168
P    .6792 .5844 .6370      .0143
O1   .5488 .1400 .6878      .0243
O2   .3858 .0725 .3385      .0252
O3   .8023 .6133 .7386      .0226
O4   .6391 .6647 .7813      .0230
OH5a    .0    .0  .901 .136  .015
OH5b    .0    .0  .717 .131  .015
OH6a  .115  .069  .740 .228  .015
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Hagendorfite
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Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G
 
European Journal of Mineralogy 17 (2005) 915-932
Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany):
Crystal structure determination and 57Fe Mossbauer spectroscopy
Locality: Hagendorf, Bavaria, Germany
Note: alluaudite structure
Sample: T = 100 K
_database_code_amcsd 0007137
11.9492 12.5548 6.4966 90 114.816 90 C2/c
atom      x      y     z occ  Uiso
NaA1     .5      0     0 .83 .0481
CaA1     .5      0     0 .17 .0481
NaA2'     0 -.0192   .25     .0241
MnM1      0  .2672   .25     .0104
FeM2  .2790  .6580 .3650     .0094
P1        0 -.2885   .25     .0103
P2    .2344 -.1080 .1273     .0109
O1    .4557  .7180 .5371     .0122
O2    .0986  .6353 .2419     .0192
O3    .3361  .6647 .1028     .0150
O4    .1282  .4035 .3199     .0170
O5    .2233  .8238 .3143     .0152
O6    .3284  .5001 .3856     .0162
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Hagendorfite
Download hom/hagendorfite.pdf
Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G
 
European Journal of Mineralogy 17 (2005) 915-932
Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany):
Crystal structure determination and 57Fe Mossbauer spectroscopy
Locality: Hagendorf, Bavaria, Germany
Note: alluaudite structure
Sample: T = 298 K
_database_code_amcsd 0007138
11.9721 12.5988 6.5029 90 114.841 90 C2/c
atom      x      y     z occ  Uiso
NaA1     .5      0     0 .83 .0520
CaA1     .5      0     0 .17 .0520
NaA2'     0 -.0192   .25     .0359
MnM1      0  .2670   .25     .0149
FeM2  .2788  .6577 .3645     .0125
P1        0 -.2881   .25     .0128
P2    .2348 -.1080 .1276     .0133
O1    .4555  .7180 .5376     .0159
O2    .0983  .6360 .2409     .0225
O3    .3357  .6640 .1025     .0182
O4    .1284  .4033 .3201     .0209
O5    .2237  .8242 .3143     .0194
O6    .3273  .5000 .3848     .0209
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Alluaudite
Download hom/alluaudite.pdf
Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G
 
European Journal of Mineralogy 17 (2005) 915-932
Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany):
Crystal structure determination and 57Fe Mossbauer spectroscopy
Locality: Buranga, Rwanda
Sample: T = 298 K
_database_code_amcsd 0007139
11.9941 12.5256 6.3973 90 114.257 90 C2/c
atom      x      y     z occ  Uiso
NaA1     .5     .0     0 .68 .0371
CaA1     .5     .0     0 .32 .0371
NaA2'     0 -.0136   .25 .16 .0387
FeM1      0  .2598   .25     .0122
FeM2  .2813  .6521 .3721 .74 .0093
AlM2  .2813  .6521 .3721 .26 .0093
P1        0 -.2852   .25     .0096
P2    .2428 -.1086 .1319     .0097
O1    .4531  .7150 .5330     .0125
O2    .0993  .6397 .2412     .0163
O3    .3275  .6640 .1024     .0133
O4    .1211  .3980 .3131     .0163
O5    .2259  .8221 .3185     .0134
O6    .3105  .5023 .3745     .0170
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Neptunite
Download hom/neptunite.pdf
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 18 (1991) 199-213
Fe, Ti ordering and octahedral distortions in acentric neptunite:
temperature dependent X-ray and neutron structure refinements
and Mossbauer Spectroscopy
Sample: T = 15 K
Locality: San Benito, California, USA
_database_code_amcsd 0007530
16.436 12.436 9.966 90 115.63 90 Cc
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .2659  .1958  .3105         .009   .008   .006  .0004   .004  .0004
Na2  -.2608 -.1995 -.3017         .004   .005   .008  -.002   .003  -.002
K1        0  .4206    .25        .0043   .016   .006   .002   .002   .001
Li1   .5025  .4360   .255         .012   .011   .011  -.006   .007  -.004
Ti1   .3428  .3262  .1032         .002   .004  .0007  -.001  .0007   .002
Fe1  -.3368 -.3149 -.0946         .002   .002   .002  -.001  .0014  -.002
Ti2   .0900  .0500  .1175 .0038
Fe2  -.0870 -.0623 -.1107        .0031  .0030  .0037 -.0008  .0016 -.0027
Si1   .1465  .4082  .0599        .0029  .0021  .0032 -.0001  .0017 -.0001
Si1a -.1439 -.4058 -.0599        .0029  .0021  .0032 -.0001  .0017 -.0001
Si2   .5247  .2258  .0843        .0025  .0028  .0028  .0002  .0012 -.0003
Si2a -.5216 -.2280 -.0869        .0025  .0028  .0028  .0002  .0012 -.0003
Si3   .7702  .4720  .1074        .0025  .0028  .0020 -.0004  .0008 -.0002
Si3a -.7695 -.4745 -.1100        .0025  .0028  .0020 -.0004  .0008 -.0002
Si4   .8954  .1512  .0796        .0026  .0025  .0025 -.0001  .0015  .0003
Si4a -.8951 -.1494 -.0850        .0026  .0025  .0025 -.0001  .0015  .0003
O1    .9569  .0498  .0695        .0041  .0031  .0040  .0006  .0019 -.0001
O1a  -.9508 -.0461 -.0739        .0041  .0031  .0040  .0006  .0019 -.0001
O2    .4559  .3243  .0712        .0046  .0027  .0047  .0011  .0024  .0004
O2a  -.4561 -.3287 -.0685        .0046  .0027  .0047  .0011  .0024  .0004
O3    .1085  .1681  .2575        .0054  .0048  .0040 -.0007  .0027 -.0005
O3a  -.1104 -.1700 -.2683        .0054  .0048  .0040 -.0007  .0027 -.0005
O4    .3705  .4306  .2223        .0057  .0041  .0055  .0005  .0034 -.0003
O4a  -.3745 -.4482 -.2567        .0057  .0041  .0055  .0005  .0034 -.0003
O5    .2062  .0734  .0948        .0053  .0029  .0036  .0011  .0015  .0001
O5a  -.2077 -.0787 -.0907        .0053  .0029  .0036  .0011  .0015  .0001
O6    .7119  .3626  .0391        .0039  .0028  .0044 -.0003  .0012 -.0004
O6a  -.7092 -.3663 -.0520        .0039  .0028  .0044 -.0003  .0012 -.0004
O7    .2135  .3092  .0750        .0046  .0041  .0046  .0003  .0024 -.0003
O7a  -.2051 -.3044 -.0678        .0046  .0041  .0046  .0003  .0024 -.0003
O8    .8317  .4915  .0184        .0052  .0032  .0048 -.0000  .0035  .0007
O8a  -.8312 -.4882 -.0192        .0052  .0032  .0048 -.0000  .0035  .0007
O9    .1578  .4498  .2209        .0042  .0065  .0024  .0004  .0014 -.0005
O9a  -.1587 -.4479 -.2238        .0042  .0065  .0024  .0004  .0014 -.0005
O10   .3962  .2124  .2498        .0041  .0039  .0034 -.0002  .0006  .0002
O10a -.3929 -.2094 -.2573        .0041  .0039  .0034 -.0002  .0006  .0002
O11   .4641  .1151  .0269        .0031  .0032  .0050 -.0009  .0017 -.0005
O11a -.4601 -.1185 -.0322        .0031  .0032  .0050 -.0009  .0017 -.0005
O12   .9286  .2606  .0256        .0052  .0032  .0048 -.0002  .0033  .0007
O12a -.9316 -.2576 -.0362        .0052  .0032  .0048 -.0002  .0033  .0007
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Neptunite
Download hom/neptunite.pdf
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 18 (1991) 199-213
Fe, Ti ordering and octahedral distortions in acentric neptunite:
temperature dependent X-ray and neutron structure refinements
and Mossbauer Spectroscopy
Sample: T = 110 K
Locality: San Benito, California, USA
_database_code_amcsd 0007531
16.430 12.436 9.963 90 115.60 90 Cc
atom      x       y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .2671   .1969  .3123   .009  .0112   .011 -.0021  .0057 -.0037
Na2  -.2603  -.1994 -.3001   .007  .0108  .0075 -.0033  .0034 -.0019
K1        0  .42191    .25  .0060  .0175  .0090  .0009  .0029  .0007
Li1    .503   .4354   .253   .011   .008   .009  -.007   .007  -.007
Ti1   .3419  .32516  .1032  .0030  .0029  .0032    .00  .0015  .0001
Fe1  -.3384 -.31636 -.0959  .0039  .0054  .0044 -.0026  .0012  .0008
Ti2   .0876  .05251  .1141  .0022  .0048  .0036  .0003  .0008 -.0004
Fe2  -.0886 -.06083 -.1116  .0043  .0054  .0043 -.0010  .0025 -.0011
Si1   .1474   .4079  .0615  .0029  .0030  .0017 -.0002  .0008 -.0003
Si1a -.1432  -.4049 -.0590  .0024  .0034  .0045    .00  .0015  .0001
Si2   .5256   .2258  .0854  .0027  .0027  .0027 -.0001  .0007  .0002
Si2a -.5210  -.2284 -.0854  .0029  .0030  .0040 -.0004  .0016 -.0007
Si3   .7709   .4727  .1087  .0030  .0029  .0032  .0001  .0014 -.0002
Si3a -.7691  -.4748 -.1089  .0032  .0037  .0030  .0001  .0012  .0007
Si4   .8961   .1505  .0800  .0034  .0027  .0038  .0003  .0018 -.0003
Si4a -.8939  -.1492 -.0840  .0033  .0034  .0021 -.0001  .0011  .0002
O1    .9591   .0501  .0723  .0028  .0059  .0060  .0001  .0023 -.0006
O1a  -.9482  -.0448 -.0715  .0028  .0059  .0060  .0001  .0023 -.0006
O2    .4566   .3247  .0717  .0049  .0054  .0056  .0006  .0025 -.0009
O2a  -.4558  -.3292 -.0677  .0049  .0054  .0056  .0006  .0025 -.0009
O3    .1099   .1687  .2588  .0066  .0060  .0057 -.0009  .0034 -.0001
O3a  -.1090  -.1694 -.2669  .0066  .0060  .0057 -.0009  .0034 -.0001
O4    .3717   .4312  .2242   .006   .007   .005  .0018  .0020 -.0004
O4a  -.3744  -.4485 -.2578   .007   .007   .009 -.0017   .004 -.0001
O5    .2063   .0737  .0950  .0045  .0041  .0057  .0008  .0021    .00
O5a  -.2080  -.0792 -.0910  .0045  .0041  .0057  .0008  .0021    .00
O6    .7136   .3633  .0403  .0032  .0048  .0067  .0001  .0010 -.0001
O6a  -.7080  -.3673 -.0499  .0032  .0048  .0067  .0001  .0010 -.0001
O7    .2153   .3099  .0786  .0039  .0053  .0058  .0011  .0024 -.0004
O7a  -.2032  -.3020 -.0649  .0039  .0053  .0058  .0011  .0024 -.0004
O8    .8330   .4924  .0212  .0067  .0043  .0065  .0003  .0043  .0008
O8a  -.8306  -.4882 -.0170  .0067  .0043  .0065  .0003  .0043  .0008
O9    .1591   .4499  .2220  .0061  .0061  .0039 -.0001  .0021 -.0009
O9a  -.1582  -.4481 -.2225  .0061  .0061  .0039 -.0001  .0021 -.0009
O10   .3973   .2124  .2517  .0041  .0060  .0055 -.0008  .0004  .0001
O10a -.3917  -.2089 -.2552  .0041  .0060  .0055 -.0008  .0004  .0001
O11   .4650   .1156  .0271  .0027  .0052  .0066 -.0004  .0013 -.0001
O11a -.4591  -.1192 -.0293  .0027  .0052  .0066 -.0004  .0013 -.0001
O12   .9290   .2607  .0262  .0064  .0038  .0064  .0003  .0038  .0010
O12a -.9304  -.2562 -.0351  .0064  .0038  .0064  .0003  .0038  .0010
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Neptunite
Download hom/neptunite.pdf
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 18 (1991) 199-213
Fe, Ti ordering and octahedral distortions in acentric neptunite:
temperature dependent X-ray and neutron structure refinements
and Mossbauer Spectroscopy
Sample: T = 293 K
Locality: San Benito, California, USA
_database_code_amcsd 0007532
16.427 12.478 9.975 90 115.56 90 Cc
atom      x       y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .2669   .1965  .3140   .016  .0232   .019 -.0074  .0101 -.0070
Na2  -.2613  -.1992 -.3009   .014  .0214  .0156 -.0043  .0071 -.0051
K1        0  .42058    .25  .0111  .0366  .0171  .0005  .0051  .0010
Li1    .502   .4353   .256   .012   .017   .013  -.009   .009  -.008
Ti1   .3425  .32500  .1034  .0057  .0063  .0059  .0003  .0026 -.0001
Fe1  -.3376 -.31636 -.0961  .0070  .0100  .0081  .0031  .0034  .0012
Ti2   .0882  .05243  .1144  .0064  .0077  .0056 -.0008  .0034 -.0005
Fe2  -.0877 -.06111 -.1118  .0072  .0095  .0083 -.0001  .0038 -.0012
Si1   .1469  .40781  .0616  .0047  .0063  .0048 -.0007  .0018 -.0006
Sia  -.1436 -.40499 -.0588  .0059  .0059  .0058  .0003  .0032  .0005
Si2   .5248   .2258  .0853  .0055  .0063  .0071 -.0004  .0036 -.0006
Si2a -.5214 -.22887 -.0852  .0047  .0054  .0048 -.0004  .0016 -.0004
Si3   .7706   .4729  .1096  .0061  .0067  .0054  .0002  .0031  .0009
Si3a -.7698 -.47541 -.1087  .0051  .0064  .0055    .00  .0021  .0002
Si4   .8954  .15005  .0797  .0053  .0066  .0056 -.0001  .0029  .0006
Si4a -.8942 -.14857 -.0836  .0070  .0049  .0057  .0008  .0035   -.00
O1    .9575   .0506  .0717  .0075  .0074  .0092   -.00  .0043 -.0006
O1a  -.9494  -.0445 -.0717  .0075  .0074  .0092   -.00  .0042 -.0006
O2    .4553   .3241  .0719  .0072  .0070  .0090  .0014  .0043  .0007
O2a  -.4563  -.3296 -.0668  .0072  .0070  .0090  .0014  .0043  .0007
O3    .1084   .1677  .2583  .0130  .0105  .0078 -.0022  .0064 -.0008
O3a  -.1099  -.1695 -.2671  .0130  .0105  .0078 -.0008  .0064 -.0008
O4    .3708   .4303  .2240   .010   .010   .009 -.0012  .0047 -.0029
O4a  -.3753  -.4493 -.2580   .013   .010   .011  .0009  .0070 -.0021
O5    .2058   .0740  .0961  .0079  .0084  .0090  .0018  .0045  .0009
O5a  -.2090  -.0792 -.0901  .0079  .0084  .0090  .0018  .0045  .0009
O6    .7133   .3642  .0386  .0075  .0083  .0109 -.0001  .0028 -.0002
O6a  -.7092  -.3676 -.0494  .0075  .0083  .0108 -.0001  .0028 -.0002
O7    .2138   .3098  .0777  .0077  .0074  .0089  .0012  .0042 -.0006
O7a  -.2050  -.3031 -.0659  .0077  .0074  .0089  .0012  .0042 -.0006
O8    .8328   .4933  .0223  .0100  .0088  .0109  .0010  .0073  .0023
O8a  -.8325  -.4893 -.0198  .0100  .0088  .0109  .0010  .0073  .0023
O9    .1586   .4514  .2226  .0099  .0129  .0057  .0001  .0029 -.0022
O9a  -.1595  -.4477 -.2217  .0099  .0129  .0057  .0001  .0029 -.0022
O10   .3969   .2128  .2507  .0082  .0099  .0079 -.0005  .0013  .0013
O10a -.3940  -.2090 -.2567  .0082  .0099  .0079 -.0005  .0013  .0013
O11   .4643   .1161  .0258  .0060  .0083  .0110 -.0008  .0024 -.0013
O11a -.4597  -.1200 -.0275  .0060  .0083  .0110 -.0008  .0024 -.0013
O12   .9272   .2600  .0248  .0116  .0067  .0107 -.0004  .0075  .0010
O12a -.9305  -.2554 -.0338  .0116  .0067  .0107 -.0004  .0075  .0010
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Neptunite
Download hom/neptunite.pdf
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 18 (1991) 199-213
Fe, Ti ordering and octahedral distortions in acentric neptunite:
temperature dependent X-ray and neutron structure refinements
and Mossbauer Spectroscopy
Sample: T = 493 K
Locality: San Benito, California, USA
_database_code_amcsd 0007533
16.426 12.532 9.995 90 115.51 90 Cc
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .2658  .1956  .3146   .034   .044   .034  -.016   .017  -.015
Na2  -.2628 -.1983 -.3034   .026   .041   .032  -.008   .014  -.008
K1        0  .4188    .25  .0218   .072  .0301     .0  .0086     .0
Li1    .500  .4366   .260   .017   .023   .019  -.009   .011  -.007
Ti1   .3416  .3248  .1027  .0106  .0143  .0115 -.0003  .0039 -.0003
Fe1  -.3382 -.3160 -.0969  .0145  .0192  .0157  .0049  .0065  .0022
Ti2   .0875  .0524  .1143  .0121  .0157   .105 -.0004  .0046 -.0007
Fe2  -.0884 -.0613 -.1125  .0145  .0180  .0166 -.0006  .0078 -.0014
Si1   .1457  .4072  .0603   .009   .015   .010 -.0007  .0023 -.0007
Si1a -.1447 -.4046 -.0595   .013   .013   .012 -.0001  .0071  .0003
Si2   .5239  .2258  .0842   .011   .014   .012  .0002  .0053 -.0003
Si2a -.5219 -.2297 -.0856   .011   .011   .012 -.0003  .0032 -.0002
Si3   .7698  .4733  .1087   .011   .015   .012  .0001  .0044  .0010
Si3a -.7711 -.4764 -.1106   .012   .014   .011  .0005  .0041  .0008
Si4   .8944  .1490  .0786   .014   .013   .013  .0003   .006  .0008
Si4a -.8946 -.1479 -.0836   .012   .013   .011  .0001  .0048 -.0010
O1    .9581  .0508   .073   .013   .015   .016 -.0007  .0064 -.0018
O1a  -.9488 -.0439 -.0697   .013   .015   .016 -.0007  .0064 -.0018
O2    .4539  .3239  .0709   .012   .016   .018  .0021  .0075  .0011
O2a  -.4568 -.3295 -.0657   .012   .016   .018  .0021  .0075  .0011
O3    .1069  .1687  .2584   .025   .021   .015  -.001   .010 -.0007
O3a  -.1104 -.1674 -.2686   .025   .021   .015  -.001   .010 -.0007
O4    .3697  .4294  .2213   .018   .019   .016  -.003   .007  -.004
O4a  -.3758 -.4485 -.2583   .021   .022   .017     .0   .007  -.004
O5    .2042  .0734  .0953   .013   .017   .018   .002  .0071  .0015
O5a  -.2098 -.0795 -.0914   .013   .017   .018   .002  .0071  .0015
O6    .7129  .3671  .0362   .013   .015   .022  -.007  .0042 -.0001
O6a  -.7101 -.3682 -.0488   .013   .015   .022 -.0007  .0042 -.0001
O7    .2142  .3097  .0774   .014   .014   .016   .001   .006 -.0002
O7a  -.2046 -.3037 -.0656   .014   .014   .016   .001   .006 -.0002
O8    .8342  .4939   .025   .020   .018   .020 -.0005  .0131  .0033
O8a  -.8335 -.4910 -.0223   .020   .018   .020 -.0005  .0131  .0033
O9    .1593  .4511   .221   .019   .024  .0119  -.002  .0054 -.0041
O9a  -.1606 -.4483  -.222   .019   .024  .0119  -.002  .0054 -.0041
O10   .3964  .2147  .2516   .017   .019   .016  -.001  .0029  .0007
O10a -.3957 -.2072 -.2559   .017   .019   .016  -.001  .0029  .0007
O11   .4633  .1188   .022   .014   .016   .020 -.0036  .0051 -.0024
O11a -.4600 -.1206  -.026   .014   .016   .020 -.0036  .0051 -.0024
O12   .9256  .2588  .0235   .021   .014   .021  -.001   .014  .0003
O12a -.9297 -.2534 -.0313   .021   .014   .021  -.001   .014  .0003
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Almandine
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Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 19 (1992) 121-126
A combined temperature dependent 57Fe Mossbauer and single crystal
X-ray diffraction study of synthetic almandine: evidence for the
Gol'danskii-Karyagin Effect
Sample: T = 100 K
_database_code_amcsd 0007689
11.512 11.512 11.512 90 90 90 Ia-3d
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe        0    .25   .125 .215 .00335 .00335 .00129 .00026      0      0
Al        0      0      0 .119 .00151 .00151 .00151 .00006 .00006 .00006
Si     .375      0    .25 .107  .0012 .00141 .00141      0      0      0
O    .03395 .04943 .65268 .221  .0028  .0032  .0024  .0006 -.0007 -.0001
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Almandine
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Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 19 (1992) 121-126
A combined temperature dependent 57Fe Mossbauer and single crystal
X-ray diffraction study of synthetic almandine: evidence for the
Gol'danskii-Karyagin Effect
Sample: T = 293 K (A)
_database_code_amcsd 0007690
11.525 11.525 11.525 90 90 90 Ia-3d
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe        0    .25   .125 .462 .00747 .00747 .00261 .00088      0      0
Al        0      0      0 .211 .00267 .00267 .00267 .00014 .00014 .00014
Si     .375      0    .25 .172  .0017 .00240 .00240      0      0      0
O    .03401 .04901 .65278 .344  .0042  .0057  .0033  .0013 -.0013 -.0004
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Almandine
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Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 19 (1992) 121-126
A combined temperature dependent 57Fe Mossbauer and single crystal
X-ray diffraction study of synthetic almandine: evidence for the
Gol'danskii-Karyagin Effect
Sample: T = 293 K (B)
_database_code_amcsd 0007691
11.525 11.525 11.525 90 90 90 Ia-3d
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe        0    .25   .125 .434 .00714 .00714 .00222 .00085      0      0
Al        0      0      0 .177 .00224 .00224 .00224  .0000  .0000  .0000
Si     .375      0    .25 .153  .0014 .00219 .00219      0      0      0
O    .03400 .04905 .65283 .306  .0034  .0052  .0030  .0012 -.0014 -.0001
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Almandine
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Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 19 (1992) 121-126
A combined temperature dependent 57Fe Mossbauer and single crystal
X-ray diffraction study of synthetic almandine: evidence for the
Gol'danskii-Karyagin Effect
Sample: T = 420 K
_database_code_amcsd 0007692
11.538 11.538 11.538 90 90 90 Ia-3d
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe        0    .25   .125 .681 .01089 .01089 .00409 .00130      0      0
Al        0      0      0 .281 .00356 .00356 .00356 .00008 .00008 .00008
Si     .375      0    .25 .254 .00237 .00349 .00349      0      0      0
O    .03413 .04887 .65279 .473  .0059  .0076  .0044  .0012 -.0016 -.0002
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Almandine
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Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 19 (1992) 121-126
A combined temperature dependent 57Fe Mossbauer and single crystal
X-ray diffraction study of synthetic almandine: evidence for the
Gol'danskii-Karyagin Effect
Sample: T = 500 K
_database_code_amcsd 0007693
11.546 11.546 11.546 90 90 90 Ia-3d
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe        0    .25   .125 .837 .01331 .01331 .00518 .00148      0      0
Al        0      0      0 .357 .00452 .00452 .00452 .00007 .00007 .00007
Si     .375      0    .25 .314  .0033 .00430 .00430      0      0      0
O    .03406 .04870 .65280 .559  .0066  .0094  .0053  .0014 -.0018 -.0002
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Barbosalite
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Redhammer G J, Tippelt G, Roth G, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 27 (2000) 419-429
Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
between 80 K and 300 K
Sample: T = 298 K
_database_code_amcsd 0008412
7.3294 7.4921 7.4148 90 118.43 90 P2_1/n
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P    .9973 .6147 .2440 .003   .002   .003   .003   .000   .002   .000
Fe2+     0     0     0 .006   .004   .006   .006   .000   .002  -.001
Fe3+ .2757 .7318 .0069 .004   .003   .004   .004  -.001   .002   .000
O1   .8046 .5037 .1093 .009   .005   .007   .012  -.001   .002  -.002
O2   .9494 .7379 .3790 .010   .009   .013   .011  -.002   .009  -.005
O3   .1794 .4880 .3749 .007   .004   .006   .010   .001   .001   .004
O5   .0642 .7315 .1138 .008   .010   .007   .012   .003   .010   .003
O6   .5231 .6349 .2604 .006   .005   .007   .004   .002   .002  -.001
H     .566  .568  .260 .022
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Barbosalite
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Redhammer G J, Tippelt G, Roth G, Lottermoser W, Amthauer G
 
Physics and Chemistry of Minerals 27 (2000) 419-429
Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
between 80 K and 300 K
Sample: T = 110 K
_database_code_amcsd 0008413
7.3065 7.5026 7.4105 90 118.49 90 P2_1/n
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P    .9958 .6136 .2430 .002   .002   .002   .002   .000   .000   .000
Fe2+     0     0     0 .003   .002   .003   .002   .000   .000  -.001
Fe3+ .2752 .7327 .0076 .002   .002   .003   .001   .000   .000   .000
O1   .8017 .5034 .1096 .004   .003   .004   .004  -.001   .000  -.002
O2   .9517 .7351 .3816 .005   .004   .006   .004  -.001   .002  -.003
O3   .1794 .4867 .3711 .004   .002   .005   .005   .001   .000   .002
O5   .0609 .7304 .1112 .004   .006   .004   .004   .002   .003   .001
O6   .5236 .6351 .2603 .003   .002   .004   .003   .001   .001   .000
H     .574  .567  .211  .03
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LiFeSi2O6
 
Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W,
Amthauer G, Treutmann W, Koppelhuber-Bitschnau B
 
Physics and Chemistry of Minerals 28 (2001) 337-346
The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
a temperature-dependent study
Sample: T = 100 K
Pyroxene
_database_code_amcsd 0008554
9.6223 8.6638 5.2655 90 109.95 90 P2_1/c
atom      x      y      z  Uiso
Li    .2504  .0090  .2367 .0009
Fe   .25022 .64788 .23528 .0006
SiA  .04779 .33899  .2776 .0007
SiB  .54862 .83874  .2527 .0007
O1A   .8673  .3327  .1636 .0023
O1B   .3674  .8347  .1351 .0022
O2A   .1160  .5086  .3123 .0032
O2B   .6215  .0032  .3537 .0033
O3A   .1085  .2667  .5821 .0030
O3B   .6050  .7232  .5120 .0028
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LiFeSi2O6
 
Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W,
Amthauer G, Treutmann W, Koppelhuber-Bitschnau B
 
Physics and Chemistry of Minerals 28 (2001) 337-346
The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
a temperature-dependent study
Sample: T = 200 K
Pyroxene
_database_code_amcsd 0008555
9.635 8.665 5.275 90 110.0 90 P2_1/c
atom      x      y      z  Uiso
Li    .2505  .0097  .2395 .0072
Fe   .25020 .64794 .23841 .0013
SiA  .04739 .33888 .27481 .0013
SiB  .54760 .83922 .25575 .0011
O1A   .8668  .3331  .1602 .0025
O1B   .3668  .8350  .1384 .0027
O2A   .1158  .5087  .3145 .0047
O2B   .6199  .0052  .3473 .0044
O3A   .1080  .2637  .5775 .0042
O3B   .6049  .7298  .5219 .0045
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LiFeSi2O6
 
Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W,
Amthauer G, Treutmann W, Koppelhuber-Bitschnau B
 
Physics and Chemistry of Minerals 28 (2001) 337-346
The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
a temperature-dependent study
Sample: T = 298 K
Pyroxene
_database_code_amcsd 0008556
9.684 8.661 5.292 90 110.12 90 C2/c
atom      x      y      z  Uiso
Li        0  .2624    .25 .0106
Fe        0 .89832    .25 .0029
Si   .29616 .08948 .26580 .0012
O1    .1159  .0848  .1496 .0057
O2    .3665  .2585  .3255 .0092
O3    .3557 -.0011  .0549 .0098
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Fayalite
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Lottermoser W, Steiner K, Grodzicki M, Jiang K, Scharfetter G, Bats J W,
Redhammer G J, Treutmann W, Hosoya S, Amthauer G
 
Physics and Chemistry of Minerals 29 (2002) 112-121
The electric field gradient in synthetic fayalite alpha-Fe2SiO4
at moderate temperatures
Sample: T = 153 K
_database_code_amcsd 0008631
10.4597 6.0818 4.8150 90 90 90 Pnma
atom       x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1        0      0      0 .0042  .0053  .0035  .0038 -.0008  .0001 -.0003
Fe2   .28003    .25 .98599 .0040  .0039  .0032  .0050      0  .0000      0
Si    .09745    .25 .43085 .0035  .0038  .0031  .0037      0  .0002      0
O1    .09174    .25 .76800 .0051  .0060  .0050  .0042      0  .0003      0
O2   -.04688    .25 .29110 .0049  .0040  .0050  .0057      0 -.0001      0
O3    .16580 .03601 .28842 .0053  .0062  .0039  .0059  .0010  .0002 -.0004
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Chrysoberyl
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Weber S U, Grodzicki M, Lottermoser W, Redhammer G J, Tippelt G, Ponahlo J, Amthauer G
 
Physics and Chemistry of Minerals 34 (2007) 507-515
57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and
electronic structure calculations on natural alexandrite
Locality: Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia
Note: changed O1(z) from .788822 to .78822
_database_code_amcsd 0009096
9.4082 5.4790 4.4288 90 90 90 Pnma
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       0      0       0      .00349 .00388 .00286 .00346 -.00037  .00006      0
Al2  .27282    .25 -.00503  .98 .00355 .00335 .00364 .00366       0 -.00008      0
Cr2  .27282    .25 -.00503  .02 .00355 .00335 .00364 .00366       0 -.00008      0
Be   .09289    .25   .4336      .00530  .0063  .0054  .0042       0   .0000      0
O1   .09022    .25  .78822      .00332 .00397 .00339 .00260       0 -.00010      0
O2   .43316    .25  .24167      .00370 .00366 .00387 .00365       0 -.00041      0
O3   .16324 .01554  .25728      .00401 .00425 .00392 .00387  .00030 -.00029 .00031
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Frondelite
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Redhammer G J, Roth G, Tippelt G, Bernroider M,
Lottermoser W, Amthauer G, Hochleitner R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=62&spage=24
Acta Crystallographica C62 (2006) i24-i28
Manganoan rockbridgeite Fe4.32Mn0.62Zn0.06(PO4)3(OH)5:
structure analysis and 57Fe Mossbauer spectroscopy
Locality: Hagendorf pegmatite, Bavaria, Germany
_database_code_amcsd 0017679
5.1761 13.9774 16.8689 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     .0113  .0125  .0104  .0110   .000   .000 -.0003
Fe2      0 .06813 .15645 .66 .0165  .0240  .0134  .0122   .000   .000 -.0003
Mn2      0 .06813 .15645 .31 .0165  .0240  .0134  .0122   .000   .000 -.0003
Zn2      0 .06813 .15645 .03 .0165  .0240  .0134  .0122   .000   .000 -.0003
Fe3  .2305 .32125 .13886 .50 .0093  .0109  .0092  .0077  .0020 -.0002 -.0009
P1      .5 .14322 .04337     .0098  .0143  .0083  .0068   .000   .000 -.0008
P2       0 .48232    .25     .0120  .0160  .0104  .0095   .000   .000   .000
O1   .2438  .5456    .25     .0209   .026   .020   .017  -.009   .000   .000
O2   .2572  .0811 .05719     .0143  .0134  .0141  .0154 -.0046 -.0011 -.0032
Oh3  .3793  .3127  .2500 .50 .0140   .014   .018   .009   .004   .000   .000
O4      .5  .1822 -.0401     .0229   .043   .016   .009   .000   .000  .0026
OH5      0  .2175  .1760     .0215   .041   .013   .010   .000   .000  .0015
Oh6     .5  .4233  .1045     .0136   .016   .009   .016   .000   .000  .0014
O7       0  .4204  .1748     .0159   .022   .017  .0089   .000   .000 -.0020
O8      .5  .2220  .1068     .0115   .014   .010   .011   .000   .000 -.0017
H3      .5   .243  .2500       .05
H6      .5  .4045  .0650       .07
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Na2(Mn5.26Na0.74)Ge6O20
 
Redhammer G J, Roth G, Topa D, Amthauer G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=64&spage=21
Acta Crystallographica C64 (2008) i21-i26
Synthetic aenigmatite analog Na2(Mn5.26Na0.74)Ge6O20: structure and
crystal chemical considerations
Locality: synthetic
T = 295 K
_database_code_amcsd 0010341
10.5578 11.1532 9.1833 106.707 95.809 124.367 P-1
atom       x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na2   -.2913  .6300  .3830      .0121  .0151  .0181  .0066  .0062  .0087
Na3    .1629  .6118  .3735      .0147  .0229  .0167  .0101  .0052  .0111
Mn1       .5      1     .5      .0094  .0107  .0071  .0031  .0030  .0064
Mn2       .5     .5      1      .0103  .0095  .0096  .0031  .0037  .0065
Mn3   .80868 .84635 .17711      .0099  .0105  .0112  .0041  .0042  .0071
Mn4   .09944 .94628 .06221      .0120  .0123  .0124  .0058  .0045  .0078
Mn5   .27496 .82376 .15887      .0111  .0127  .0112  .0062  .0049  .0082
Mn6    .5914  .9367  .0598 .26  .0070  .0117  .0124  .0073  .0033  .0041
Na1    .5914  .9367  .0598 .74  .0070  .0117  .0124  .0073  .0033  .0041
Mn7   .48962 .72991 .26696      .0104  .0094  .0081  .0043  .0044  .0075
Ge1  -.28732 .65515 .75805      .0088  .0103  .0094  .0040  .0033  .0057
Ge2   .02820 .76641 .66405      .0119  .0126  .0109  .0045  .0038  .0079
Ge3   .22611 .65845 .77842      .0121  .0113  .0136  .0042  .0042  .0073
Ge4   .52220 .76621 .65123      .0096  .0103  .0092  .0040  .0025  .0058
Ge5   .14459 .94746 .44097      .0113  .0088  .0077  .0032  .0046  .0066
Ge6   .13837 .43761 .95231      .0123  .0081  .0101  .0043  .0059  .0072
O1    -.1603  .8260  .9343       .014   .012   .010   .001   .001   .009
O2    -.4430  .4863  .7740       .011   .016   .019   .009   .007   .008
O3    -.1672  .6197  .6601       .010   .009   .017   .004   .007   .008
O4    -.3812  .6809  .6131       .017   .018   .013   .004   .005   .016
O5     .1456  .9424  .8332       .009   .013   .010   .003   .000   .006
O6     .1127  .6663  .6312       .017   .017   .016   .011   .006   .014
O7    -.0049  .7949  .4918       .006   .006   .013   .004   .005   .001
O8     .3359  .8265  .9539       .014   .012   .016   .003   .001   .005
O9     .0851  .4857  .7990       .012   .009   .017   .005   .005   .006
O10    .3482  .6272  .6897       .011   .012   .017   .006   .007   .005
O11    .6506  .9432  .8198       .017   .007   .015   .002  -.001   .005
O12    .4491  .7753  .4796       .016   .012   .014   .010   .007   .011
O13    .2601 1.1278  .6108       .010   .011   .019   .006   .005   .005
O14    .2624  .8848  .3878       .018   .016   .012   .005   .007   .011
O15    .0458  .9541  .2858       .023   .015   .010   .006   .005   .014
O16    .2449  .6064 1.1332       .022   .017   .016   .006   .005   .012
O17   -.0447  .2791  .9562       .024   .011   .023   .007   .012   .012
O18    .2631  .3879  .8904       .015   .013   .006   .003   .003   .009
O19    .4982  .9240  .2855       .015   .017   .009   .004   .001   .006
O20    .5601  .7103  .0796       .026   .016   .015   .003   .000   .013
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NaCrGe2O6
 
Redhammer G J, Roth G, Amthauer G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=64&spage=97
Acta Crystallographica C64 (2008) 97-102
Chromium-based clinopyroxene-type germanates NaCrGe2O6 and LiCrGe2O6 at 298 K
Note: pyroxene structure
_database_code_amcsd 0010348
9.9151 8.8441 5.4595 90 107.548 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)
Na       .5  .1976    .75  .0148  .0171  .0110  .0140       0  .0012       0
Cr       .5 .41226    .25 .00588  .0059  .0053  .0064       0  .0019       0
Ge   .29050 .09627 .22762 .00649  .0061  .0064  .0068 -.00074 .00184 -.00032
O1    .1055  .0813  .1284  .0073  .0059  .0083  .0072  -.0009  .0014   .0001
O2    .3597  .2738  .3085  .0111  .0116  .0080  .0140  -.0041  .0042  -.0017
O3    .3629  .0127  .0069  .0108  .0093  .0137  .0095  -.0003  .0031  -.0041
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LiCrGe2O6
 
Redhammer G J, Roth G, Amthauer G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=64&spage=97
Acta Crystallographica C64 (2008) 97-102
Chromium-based clinopyroxene-type germanates NaCrGe2O6 and LiCrGe2O6 at 298 K
Note: pyroxene structure
_database_code_amcsd 0010349
9.7989 8.7190 5.3410 90 108.905 90 P2_1/c
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Li1   .2571  .4859  .7210  .0173   .017   .014   .020    .001   .004    .000
Cr1  .25128 .65992 .21270 .00447  .0052  .0043  .0040 -.00009  .0017  .00018
Ge1A .04680 .34443 .27339 .00566  .0060  .0059  .0051 -.00082 .00172 -.00021
Ge1B .55421 .84164 .22963 .00545  .0061  .0056  .0044 -.00078 .00129 -.00029
O1A  -.1427  .3325  .1732  .0060  .0040  .0076  .0056  -.0015  .0005  -.0001
O2A   .1142  .5259  .2830  .0124  .0139  .0090  .0166  -.0042  .0081  -.0021
O3A   .1176  .2906  .6079  .0091  .0107  .0115  .0048  -.0015  .0020   .0025
O1B   .3641  .8321  .1050  .0071  .0068  .0079  .0059  -.0021  .0011   .0006
O2B   .6308 1.0072  .3861  .0087  .0109  .0086  .0068  -.0041  .0033  -.0017
O3B   .6129  .6891  .4552  .0081  .0097  .0087  .0066   .0027  .0037   .0037
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Total number of retrieved datasets: 94
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