American Mineralogist Crystal Structure Database

26 matching records for this search.

Witherite
Download hom/witherite.pdf
de Villiers J P R
Download am/vol56/AM56_758.pdf
American Mineralogist 56 (1971) 758-767
Crystal structures of aragonite, strontianite, and witherite
_database_code_amcsd 0000235
5.3126 8.8958 6.4284 90 90 90 Pmcn
atom     x     y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba     .25 .41631 .7549 .00483 .00182  .0016      0      0 -.0001
C      .25 .7570 -.0810  .0051  .0023  .0124      0      0  .0016
O1     .25 .9011 -.0878  .0107  .0020  .0106      0      0 -.0005
O2   .4595 .6839 -.0790  .0072  .0027  .0081  .0007 -.0010  .0006
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Witherite
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Ye Y, Smyth J R, Boni P
 
American Mineralogist 97 (2012) 707-712
Crystal structure and thermal expansion of aragonite-group carbonates
by single-crystal X-ray diffraction
Note: T = 300 K
Locality: Hexham, Northumberland, England
_database_code_amcsd 0018857
5.3193 8.9056 6.4353 90 90 90 Pmcn
atom     x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba     .25 .41631 .75452 .981 .0145  .0158  .0127  .0150      0      0  .0004
Sr     .25 .41631 .75452 .019 .0145  .0158  .0127  .0150      0      0  .0004
C      .25  .7570 -.0792       .019   .028   .014   .013      0      0  -.002
O1     .25  .9011 -.0886      .0212   .025   .015   .023      0      0   .001
O2   .4611  .6840 -.0827      .0194   .015   .019   .024   .001   .000   .000
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Witherite
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Antao S M, Hassan I
Download cm/vol47/CM47_1245.pdf
The Canadian Mineralogist 47 (2009) 1245-1255
The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
Linear structural trends
Locality: synthetic
Note: HRPXRD
_database_code_amcsd 0006305
5.31459 8.90428 6.43409 90 90 90 Pmcn
atom     x      y      z   Uiso
Ba     .25 .41639 .75436 .00906
C      .25  .7556 -.0783 .00906
O1     .25  .9011 -.0894 .00906
O2   .4601  .6832 -.0820 .00906
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
Download cm/vol47/CM47_1245.pdf
The Canadian Mineralogist 47 (2009) 1245-1255
The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3:
Linear structural trends
Locality: synthetic
Note: Neutron
_database_code_amcsd 0006306
5.31640 8.9056 6.43383 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4166  .7530 .0044
C      .25 .7555 -.0817 .0083
O1     .25 .8999 -.0923 .0114
O2   .4596 .6831 -.0794 .0109
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 0.00 GPa
_database_code_amcsd 0008420
5.316 8.892 6.428 90 90 90 Pmcn
atom     x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba     .25 .41631 .75462 .00914 .00867 .00871 .01004      0      0 .00045
C      .25  .7563  .9197  .0105  .0115  .0115  .0086      0      0 -.0016
O1     .25  .9010  .9115  .0158  .0170  .0101  .0201      0      0 -.0016
O2   .4596  .6841  .9194  .0156  .0110  .0142  .0216  .0025 -.0022  .0013
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Witherite
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Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 1.26 GPa
_database_code_amcsd 0008421
5.300 8.868 6.318 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4161 .7557 .011
C     .25  .758  .925 .051
O1    .25  .903  .907 .017
O2   .462  .683  .927 .014
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 1.98 GPa
_database_code_amcsd 0008422
5.292 8.856 6.246 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4159 .7553 .015
C     .25  .757  .916 .048
O1    .25  .899  .894 .021
O2   .460  .680  .918 .022
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 2.95 GPa
_database_code_amcsd 0008423
5.282 8.843 6.148 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4165 .7554 .012
C     .25  .765  .904 .012
O1    .25  .904  .897 .022
O2   .459  .684  .911 .014
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 3.94 GPa
_database_code_amcsd 0008424
5.274 8.838 6.060 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4165 .7559 .011
C     .25  .752  .905 .017
O1    .25  .901  .894 .014
O2   .461  .678  .910 .012
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 4.56 GPa
_database_code_amcsd 0008425
5.269 8.838 5.999 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4165 .7562 .011
C     .25  .756  .906 .016
O1    .25  .905  .891 .011
O2   .460  .680  .908 .009
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 5.50 GPa
_database_code_amcsd 0008426
5.260 8.846 5.895 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4167 .7557 .011
C     .25  .760  .899 .017
O1    .25  .901  .892 .015
O2   .461  .684  .903 .011
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 6.20 GPa
_database_code_amcsd 0008427
5.255 8.852 5.838 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4165 .7560 .010
C     .25  .762  .895 .021
O1    .25  .901  .883 .011
O2   .462  .682  .900 .013
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 7.05 GPa
_database_code_amcsd 0008428
5.251 8.868 5.762 90 90 90 Pmcn
atom    x     y     z Uiso
Ba    .25 .4168 .7551 .011
C     .25  .768  .905 .011
O1    .25  .900  .875 .015
O2   .460  .684  .892 .014
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Witherite
Download hom/witherite.pdf
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T
 
Physics and Chemistry of Minerals 27 (2000) 467-473
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
Sample: P = 7.2 GPa
_database_code_amcsd 0008429
5.258 5.258 5.64 90 90 120 P-31c
atom    x    y   z
Ba    2/3  1/3 .25
C       0    0 .25
O    .140 .860 .25
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Witherite
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Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 25 C
_database_code_amcsd 0009098
5.3103 8.9122 6.4365 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4162  .7556 .0042
C      .25 .7434 -.0711 .0242
O1     .25 .9011 -.0775 .0242
O2   .4654 .6805 -.0788 .0242
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 93 C
_database_code_amcsd 0009099
5.3140 8.9146 6.4642 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4163  .7563 .0079
C      .25 .7447 -.0696 .0311
O1     .25 .9000 -.0760 .0311
O2   .4661 .6814 -.0779 .0311
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 196 C
_database_code_amcsd 0009100
5.3190 8.9189 6.5019 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4165  .7563 .0128
C      .25 .7403 -.0677 .0403
O1     .25 .8974 -.0784 .0403
O2   .4683 .6813 -.0765 .0403
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 298 C
_database_code_amcsd 0009101
5.3226 8.9212 6.5374 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4167  .7559 .0174
C      .25 .7434 -.0659 .0475
O1     .25 .8973 -.0784 .0475
O2   .4668 .6817 -.0766 .0475
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 401 C
_database_code_amcsd 0009102
5.3264 8.9247 6.5751 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4165  .7562 .0217
C      .25 .7460 -.0707 .0561
O1     .25 .8978 -.0752 .0561
O2   .4651 .6817 -.0784 .0561
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 486 C
_database_code_amcsd 0009103
5.3293 8.9275 6.6076 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4164  .7560 .0255
C      .25 .7499 -.0701 .0645
O1     .25 .8984 -.0718 .0645
O2   .4631 .6816 -.0798 .0645
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 606 C
_database_code_amcsd 0009104
5.3322 8.9310 6.6537 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4161  .7556 .0309
C      .25 .7522 -.0668 .0758
O1     .25 .8998 -.0712 .0758
O2   .4611 .6815 -.0791 .0758
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 691 C
_database_code_amcsd 0009105
5.3336 8.9354 6.6877 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4161  .7553 .0340
C      .25 .7516 -.0620 .0828
O1     .25 .8995 -.0714 .0828
O2   .4608 .6819 -.0778 .0828
Download AMC data (View Text File)
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 708 C
_database_code_amcsd 0009106
5.3337 8.9361 6.6949 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4161  .7550 .0348
C      .25 .7489 -.0649 .0837
O1     .25 .8986 -.0720 .0837
O2   .4612 .6818 -.0776 .0837
Download AMC data (View Text File)
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 777 C
_database_code_amcsd 0009107
5.3338 8.9403 6.7252 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4161  .7550 .0378
C      .25 .7464 -.0591 .0885
O1     .25 .8965 -.0737 .0885
O2   .4622 .6821 -.0759 .0885
Download AMC data (View Text File)
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Witherite
Download hom/witherite.pdf
Antao S M, Hassan I
 
Physics and Chemistry of Minerals 34 (2007) 573-580
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
transition at 811 C
Locality: synthetic
Sample: T = 794 C
_database_code_amcsd 0009108
5.3333 8.9417 6.7339 90 90 90 Pmcn
atom     x     y      z  Uiso
Ba     .25 .4162  .7550 .0390
C      .25 .7442 -.0569 .0978
O1     .25 .8915 -.0750 .0978
O2   .4618 .6836 -.0737 .0978
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Witherite
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Colby M, la Coste J
 
Zeitschrift fur Kristallographie 90 (1935) 1-7
The crystal structure of witherite.
_cod_database_code 1011149
_database_code_amcsd 0018034
5.28 8.83 6.39 90 90 90 *Pmcn
.25 0 -.25
atom    x    y    z
Ba1     0 .417 .002
C1      0  .75 .155
O1      0 .889 .155
O2   .202  .68 .155
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Total number of retrieved datasets: 26
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