American Mineralogist Crystal Structure Database

41 matching records for this search.

Calcite
Download hom/calcite.pdf
Graf D L
Download am/vol46/AM46_1283.pdf
American Mineralogist 46 (1961) 1283-1316
Crystallographic tables for the rhombohedral carbonates
_database_code_amcsd 0000098
4.9900 4.9900 17.0615 90 90 120 R-3c
atom     x y   z
Ca       0 0   0
C        0 0 .25
O    .2578 0 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Althoff P L
Download am/vol62/AM62_772.pdf
American Mineralogist 62 (1977) 772-783
Structural refinements of dolomite and a magnesian calcite and implications for
dolomite formation in the marine environment
Mg-calcite
_database_code_amcsd 0000585
4.941 4.941 16.864 90 90 120 R-3c
atom     x y   z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca       0 0   0  .9  .0249  .0249 .00153 .01245      0      0
Mg       0 0   0  .1  .0020   .002  .0002  .001       0      0
C        0 0 .25      .0178  .0178  .0013  .0089      0      0
O    .2583 0 .25       .027   .049  .0028  .0245 -.0013 -.0026
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Markgraf S A, Reeder R J
Download am/vol70/AM70_590.pdf
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 24 C
_database_code_amcsd 0000984
4.988 4.988 17.061 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca       0 0   0  .0122  .0122 .00085  .0061      0      0
C        0 0 .25   .012   .012  .0008   .006      0      0
O    .2567 0 .25  .0142  .0256 .00159  .0128 -.0011 -.0022
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Markgraf S A, Reeder R J
Download am/vol70/AM70_590.pdf
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 200 C
_database_code_amcsd 0000985
4.984 4.984 17.121 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Ca       0 0   0  .0171  .0171 .00111 .00855       0      0
C        0 0 .25  .0159  .0159 .00101 .00795       0      0
O    .2562 0 .25  .0195  .0376 .00221  .0188 -.00165 -.0033
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Markgraf S A, Reeder R J
Download am/vol70/AM70_590.pdf
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 400 C
_database_code_amcsd 0000986
4.980 4.980 17.224 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Ca       0 0   0  .0269  .0269  .0023 .01345       0      0
C        0 0 .25   .023   .023  .0022  .0115       0      0
O    .2558 0 .25   .031   .058  .0041   .029 -.00255 -.0051
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Markgraf S A, Reeder R J
Download am/vol70/AM70_590.pdf
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 600 C
_database_code_amcsd 0000987
4.978 4.978 17.354 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Ca       0 0   0  .0382  .0382 .00243  .0191       0      0
C        0 0 .25  .0356  .0356  .0021  .0178       0      0
O    .2547 0 .25   .043   .079  .0050  .0395 -.00395 -.0079
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Markgraf S A, Reeder R J
Download am/vol70/AM70_590.pdf
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 750 C
_database_code_amcsd 0000988
4.978 4.978 17.462 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Ca       0 0   0  .0464  .0464 .00306  .0232       0      0
C        0 0 .25   .042   .042  .0023   .021       0      0
O    .2528 0 .25   .055   .110  .0060   .055 -.00495 -.0099
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Markgraf S A, Reeder R J
Download am/vol70/AM70_590.pdf
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 800 C
Note: B33 of Ca has been altered from the reported value
_database_code_amcsd 0000989
4.976 4.976 17.488 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Ca       0 0   0  .0512  .0512 .00299  .0256       0      0
C        0 0 .25   .039   .039  .0032  .0195       0      0
O    .2530 0 .25   .063   .131  .0061  .0655 -.00565 -.0113
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Paquette J, Reeder R J
Download am/vol75/AM75_1151.pdf
American Mineralogist 75 (1990) 1151-1158
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LS
_database_code_amcsd 0001327
4.9673 4.9673 16.9631 90 90 120 R-32/c
atom     x y   z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca       0 0   0 .936  .0161  .0161 .00098 .00805      0      0
Mg       0 0   0 .064  .0161  .0161 .00098 .00805      0      0
C        0 0 .25       .0137  .0137 .00118 .00685      0      0
O    .2575 0 .25       .0181  .0358 .00210  .0179 -.0012 -.0024
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Paquette J, Reeder R J
Download am/vol75/AM75_1151.pdf
American Mineralogist 75 (1990) 1151-1158
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LB
_database_code_amcsd 0001328
4.9382 4.9382 16.832 90 90 120 R-32/c
atom     x y   z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca       0 0   0 .871  .0190  .0190 .00131  .0095      0      0
Mg       0 0   0 .129  .0190  .0190 .00131  .0095      0      0
C        0 0 .25       .0171  .0171 .00147 .00855      0      0
O    .2587 0 .25       .0223   .044 .00259   .022 -.0009 -.0018
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 297 C
Note: P = 101 kPa
_database_code_amcsd 0017849
4.980 4.980 17.192 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0  .005
C         0 0 .25  .065
O1     .261 0 .25  .065
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 318 C
Note: P = 101 kPa
_database_code_amcsd 0017850
4.978 4.978 17.211 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0  .006
C         0 0 .25  .062
O1     .262 0 .25  .062
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 337 C
Note: P = 101 kPa
_database_code_amcsd 0017851
4.976 4.976 17.227 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0  .006
C         0 0 .25  .055
O1     .262 0 .25  .055
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 359 C
Note: P = 101 kPa
_database_code_amcsd 0017852
4.974 4.974 17.243 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0  .010
C         0 0 .25  .055
O1     .263 0 .25  .055
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 379 C
Note: P = 101 kPa
_database_code_amcsd 0017853
4.974 4.974 17.251 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0  .012
C         0 0 .25  .054
O1     .262 0 .25  .054
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 398 C
Note: P = 101 kPa
_database_code_amcsd 0017854
4.974 4.974 17.261 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0  .013
C         0 0 .25  .052
O1     .261 0 .25  .052
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 420 C
Note: P = 101 kPa
_database_code_amcsd 0017855
4.9748 4.9748 17.270 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0173
C         0 0 .25  .050
O1     .260 0 .25  .050
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 434 C
Note: P = 101 kPa
_database_code_amcsd 0017856
4.9757 4.9757 17.273 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0200
C         0 0 .25  .048
O1     .258 0 .25  .048
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 458 C
Note: P = 101 kPa
_database_code_amcsd 0017857
4.9766 4.9766 17.284 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0238
C         0 0 .25  .047
O1    .2554 0 .25  .047
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 477 C
Note: P = 101 kPa
_database_code_amcsd 0017858
4.9775 4.9775 17.2949 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0274
C         0 0 .25 .0476
O1    .2529 0 .25 .0476
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 500 C
Note: P = 101 kPa
_database_code_amcsd 0017859
4.9775 4.9775 17.3105 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0310
C         0 0 .25 .0518
O1    .2523 0 .25 .0518
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 519 C
Note: P = 101 kPa
_database_code_amcsd 0017860
4.9773 4.9773 17.3231 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0333
C         0 0 .25 .0552
O1    .2519 0 .25 .0552
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 540 C
Note: P = 101 kPa
_database_code_amcsd 0017861
4.9771 4.9771 17.3369 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0348
C         0 0 .25 .0577
O1    .2516 0 .25 .0577
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 556 C
Note: P = 101 kPa
_database_code_amcsd 0017862
4.9769 4.9769 17.3479 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0359
C         0 0 .25 .0598
O1    .2515 0 .25 .0598
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 578 C
Note: P = 101 kPa
_database_code_amcsd 0017863
4.9767 4.9767 17.3610 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0357
C         0 0 .25  .061
O1    .2512 0 .25  .061
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 599 C
Note: P = 101 kPa
_database_code_amcsd 0017864
4.9766 4.9766 17.3757 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0372
C         0 0 .25  .063
O1    .2509 0 .25  .063
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 620 C
Note: P = 101 kPa
_database_code_amcsd 0017865
4.9764 4.9764 17.3886 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0384
C         0 0 .25  .066
O1    .2507 0 .25  .066
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 644 C
Note: P = 101 kPa
_database_code_amcsd 0017866
4.9761 4.9761 17.4163 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0401
C         0 0 .25  .070
O1    .2500 0 .25  .070
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 662 C
Note: P = 101 kPa
_database_code_amcsd 0017867
4.9759 4.9759 17.4316 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0408
C         0 0 .25  .072
O1    .2497 0 .25  .072
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 681 C
Note: P = 101 kPa
_database_code_amcsd 0017868
4.9759 4.9759 17.4486 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0419
C         0 0 .25  .074
O1    .2492 0 .25  .074
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Antao S M, Hassan I
 
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 702 C
Note: P = 101 kPa
_database_code_amcsd 0017869
4.9742 4.9742 17.4676 90 90 120 R-3c
atom      x y   z  Uiso
Ca        0 0   0 .0420
C         0 0 .25  .077
O1    .2490 0 .25  .077
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Prencipe M, Pascale F, Zicovich-Wilson C M, Saunders V R, Orlando R, Dovesi R
 
Physics and Chemistry of Minerals 31 (2004) 559-564
The vibrational spectrum of calcite (CaCO3): an ab initio
quantum-mechanical calculation
Note: Theoretically derived structure
_database_code_amcsd 0008879
5.0492 5.0492 17.3430 90 90 120 R-3c
atom     x y   z
Ca       0 0   0
C        0 0 .25
O   .25642 0 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Calcite
Download hom/calcite.pdf
Maslen E N, Streltsov V A, Streltsova N R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=636
Acta Crystallographica B49 (1993) 636-641
X-ray study of the electron density in calcite, CaCO3
_database_code_amcsd 0009873
4.991 4.991 17.062 90 90 120 R-3c
atom     x y   z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 0   0 .01024 .01024  .0098 .00512      0      0
C        0 0 .25  .0091  .0091  .0106 .00455      0      0
O    .2573 0 .25  .0115  .0222  .0195  .0111 -.0040 -.0080
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Calcite
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=51&spage=929
Acta Crystallographica B51 (1995) 929-939
Electron density and optical anisotropy in rhombohedral carbonates.
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
_database_code_amcsd 0009890
4.988 4.988 17.068 90 90 120 R-3c
atom      x y   z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ca        0 0   0 .00988 .00988 .00932 .00494       0       0
C         0 0 .25 .00834 .00834  .0108 .00417       0       0
O    .25700 0 .25 .01129  .0220  .0202  .0110 -.00424 -.00848
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Calcite
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Wyckoff R
 
American Journal of Science 50 (1920) 317-360
The Crystal Structures of some Carbonates of the Calcite Group
_cod_database_code 1010962
_database_code_amcsd 0017889
6.36 6.36 6.36 46.1 46.1 46.1 R3c
atom   x    y   z
Ca1  .25  .25 .25
C1     0    0   0
O1   .25 -.25   0
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Calcite
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Sitepu H, O'Connor B H, Li D
 
Journal of Applied Crystallography 38 (2005) 158-167
Comparative evaluation of the March and generalized spherical harmonic
preferred orientation models using X-ray diffraction data for molybdite
and calcite powders
Note: March model
Locality: synthetic
_database_code_amcsd 0012867
4.991 4.991 17.068 90 90 120 R-3c
atom    x y   z   Uiso
Ca      0 0   0 .01550
C       0 0 .25 .01771
O    .245 0 .25 .01771
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Calcite
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Sitepu H, O'Connor B H, Li D
 
Journal of Applied Crystallography 38 (2005) 158-167
Comparative evaluation of the March and generalized spherical harmonic
preferred orientation models using X-ray diffraction data for molybdite
and calcite powders
Note: GSH model
Locality: synthetic
_database_code_amcsd 0012868
4.9920 4.9920 17.069 90 90 120 R-3c
atom    x y   z   Uiso
Ca      0 0   0 .01525
C       0 0 .25 .02084
O    .250 0 .25 .02084
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Calcite
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Elliott N
 
Journal of the American Chemical Society 59 (1937) 1380-1382
A Redetermination of the Carbon - Oxygen Distance in Calcite and the
Nitrogen - Oxygen Distance in Sodium Nitrate
_cod_database_code 1010928
_database_code_amcsd 0017650
6.36 6.36 6.36 46.1 46.1 46.1 R3c
atom      x       y   z
Ca1     .25     .25 .25
C1        0       0   0
O1   .26351 -.26351   0
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Calcite
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Ondrus P, Veselovsky F, Gabasova A, Hlousek J, Srein V, Vavrnn I,
Skala R, Sejkora J, Drabek M
 
Journal of the Czech Geological Society 48 (2003) 19-147
Primary minerals of the Jachymov ore district
Locality:  Jachymov, Bohemia, Czech Republic
_database_code_amcsd 0017593
4.9844 4.9844 17.0376 90 90 120 R-3c
atom     x y   z Biso
Ca       0 0   0 2.72
C        0 0 .25  2.7
O    .2596 0 .25 3.57
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Calcite
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Sitepu H
 
Powder Diffraction 24 (2009) 315-326
Texture and structural refinement using neutron diffraction data from
molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
Note: Generalized spherical-harmonic model
Locality: synthetic
_database_code_amcsd 0018895
4.99026 4.99026 17.0684 90 90 120 R-3c
atom      x y   z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ca        0 0   0  .0182  .0182  .0165  .0091       0       0
C         0 0 .25  .0143  .0143  .0171 .00715       0       0
O    .25644 0 .25  .0190  .0265  .0258 .01325 -.00412 -.00824
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Calcite
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Sitepu H
 
Powder Diffraction 24 (2009) 315-326
Texture and structural refinement using neutron diffraction data from
molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
Note: March model
Locality: synthetic
_database_code_amcsd 0018896
4.99029 4.99029 17.0687 90 90 120 R-3c
atom      x y   z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ca        0 0   0  .0174  .0174  .0210  .0087       0       0
C         0 0 .25  .0132  .0132  .0175  .0066       0       0
O    .25667 0 .25  .0172  .0225  .0273 .01125 -.00342 -.00684
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Total number of retrieved datasets: 41
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