American Mineralogist Crystal Structure Database

17 matching records for this search.

Graftonite
Download hom/graftonite.pdf
Calvo C
Download am/vol53/AM53_742.pdf
American Mineralogist 53 (1968) 742-750
The crystal structure of graftonite
_database_code_amcsd 0000170
8.91 11.58 6.239 90 98.9 90 P2_1/c
atom     x      y     z occ Biso
Ca1  .9472  .1208 .8355     1.00
Fe2  .7144  .0790 .3255 .69 1.44
Mn2  .7144  .0790 .3255 .31 1.44
Fe3  .3619  .1915 .1295 .69  .58
Mn3  .3619  .1915 .1295 .31  .58
P1   .0959  .1338 .3956      .22
P2   .6011  .0891 .8024      .21
O1   .0826  .0702 .1787      .98
O2   .4705  .1742 .8241     1.10
O3   .9390  .1915 .4237     1.02
O4   .6888  .1271 .6235      .63
O5   .2165  .2299 .3889     1.32
O6   .7242  .0905 .0070     1.32
O7   .1451  .0586 .5961      .47
O8   .5357 -.0368 .7623      .72
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Chevkinite-(Nd)
 
Calvo C, Faggiani R
Download am/vol59/AM59_1277.pdf
American Mineralogist 59 (1974) 1277-1285
A re-investigation of the crystal structures of chevkinite and perrierite
Coordinates to O8 revised by Dr. Zhuming Yang, December 2001
Locality: natural, but location not given
_database_code_amcsd 0000433
13.328 5.727 10.971 90 100.91 90 P2_1/a
atom      x       y      z  occ  Uiso
Nd1  .35442  .02260 .23312      .0095
Nd2  .07127 -.03662 .24017      .0094
Si1   .2015   .4972  .2306      .0069
Si2   .3596   .5019  .0470      .0076
Mg        0      .5      0      .0078
Ti1   .2434   .2466     .5 .680 .0082
Mg1   .2434   .2466     .5 .320 .0082
Ti2a      0      .5     .5 .807 .0111
Mg2a      0      .5     .5 .193 .0111
Ti2b     .5      .5     .5 .834 .0093
Mg2b     .5      .5     .5 .166 .0093
O1    .2393  -.2098  .3133      .0075
O11   .2170   .2527  .3130      .0081
O2   -.0247  -.2527  .3742      .0085
O21  -.0214   .2448  .3736      .0093
O3    .4131  -.2493  .0946      .0093
O31   .4437   .2947  .0931      .0107
O4    .1457  -.0104  .4757      .0106
O5    .1511   .5044  .5099      .0105
O6    .0866   .5469  .1686      .0113
O7    .2741   .4477  .1307      .0151
O8    .3132   .4892 -.0985      .0074
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Chevkinite-(Nd)
 
Calvo C, Faggiani R
Download am/vol59/AM59_1277.pdf
American Mineralogist 59 (1974) 1277-1285
A re-investigation of the crystal structures of chevkinite and perrierite
Locality: natural, but location not given
_database_code_amcsd 0000434
13.325 5.706 10.998 90 100.82 90 P2_1/a
atom      x       y      z occ  Uiso
Nd1  .35651  .01889 .23426     .0099
Nd2  .06955 -.03317 .24116     .0089
Si1   .2008   .4974  .2298     .0053
Si2   .3584   .4993  .0464     .0063
Co        0      .5      0     .0093
Ti1   .2447   .2456  .5003 .68 .0106
Co1   .2447   .2456  .5003 .32 .0106
Ti2a      0      .5     .5 .82 .0119
Co2a      0      .5     .5 .18 .0119
Ti2b     .5      .5     .5 .82 .0129
Co2b     .5      .5     .5 .18 .0129
O1    .2384  -.2725  .3137      .007
O11   .2183   .2595  .3126      .007
O21  -.0254   .2515  .3721      .008
O2   -.0241  -.2575  .3697      .012
O3    .4134  -.2550  .0957      .012
O31   .4402   .2880  .0954      .013
O5    .1516   .4959  .5092      .008
O4    .1450  -.0121  .4752      .007
O6    .0833   .5434  .1737      .010
O7    .2705   .4515  .1247      .013
O8    .3149  -.0097 -.0992      .011
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Perrierite-(La)
 
Calvo C, Faggiani R
Download am/vol59/AM59_1277.pdf
American Mineralogist 59 (1974) 1277-1285
A re-investigation of the crystal structures of chevkinite and perrierite
Locality: synthetic
_database_code_amcsd 0000435
13.818 5.677 11.787 90 113.85 90 P2_1/a
atom       x      y      z  occ  Uiso
La1   .23756  .0198 .26687      .0078
La2   .04897  .0265 .74320      .0087
Si1    .4123 -.0001  .7322      .0057
Si2    .1624  .0027  .5489      .0069
Mg         0     .5     .5      .0047
Ti1   -.0039  .2385  .0004 .616 .0105
Mg1   -.0039  .2385  .0004 .384 .0105
Ti2    .2749  .0071   .017 .884 .0068
Mg2    .2749  .0071   .017 .116 .0068
O1     .0794 -.2597  .1864      .0091
O11    .0652  .2556  .1858      .0103
O2     .2899  .2606  .1229      .0128
O21    .2875 -.2401  .1225      .0105
O3     .3736 -.2511  .4058      .0123
O31    .3920  .2862  .4066      .0139
O4     .0957  .0077  .9894      .0114
O5     .4067 -.0041  .0089      .0110
O6     .4932  .0328  .6667      .0150
O7     .2884 -.0337  .6366      .0176
O8     .1384 -.0036  .4042      .0115
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Whitlockite
Download hom/whitlockite.pdf
Calvo C, Gopal R
Download am/vol60/AM60_120.pdf
American Mineralogist 60 (1975) 120-133
The crystal structure of whitlockite from the Palermo quarry
_database_code_amcsd 0000445
10.330 10.330 37.103 90 90 120 R3c
atom      x     y     z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg        0     0     0 .587       .0059  .0059  .0080  .0030      0      0
Fe        0     0     0 .413       .0059  .0059  .0080  .0030      0      0
Ca1   .2794 .1457 .5664            .0091  .0036  .0105  .0051 -.0004 -.0009
Ca2   .3871 .1794 .7687            .0095  .0075  .0102  .0042 -.0020 -.0007
Ca3   .2887 .1545 .6737            .0358  .0176  .0182  .0206 -.0119 -.0086
Ca4       0     0 .8125 .095 .019
P1    .3166 .1426 .8652            .0090  .0079  .0090  .0053  .0006 -.0001
P2    .3501 .1570 .9683            .0067  .0073  .0076  .0032  .0006  .0003
P3        0     0 .7547 .810 .010
P4        0     0 .7344 .190 .002
O1    .2728 .0910 .8261            .0230  .0220  .0115  .0138  .0011  .0009
O2    .2456 .2317 .8788            .0170  .0190  .0194  .0147  .0027  .0016
O3    .2729 .0014 .8874            .0110  .0060  .0117  .0023 -.0026  .0017
O4    .4889 .2417 .8698            .0070  .0080  .0225  .0032 -.0008  .0011
O5    .3991 .0475 .9550            .0110  .0160  .0129  .0095 -.0012  .0003
O6    .4158 .4034 .9476            .0120  .0080  .0205  .0022  .0030  .0044
O7    .1779 .0783 .9642            .0060  .0100  .0157  .0034  .0017  .0020
O8    .4013 .1951 .0080            .0230  .0160  .0087  .0122 -.0015  .0006
O9        0     0 .7982 .810 .038
O10  -.0192 .1309 .7422 .809 .012
O11       0     0 .6934 .190 .019
O12  -.0001 .1374 .7499 .191 .012
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Stoiberite
Download hom/stoiberite.pdf
Shannon R D, Calvo C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=1338
Acta Crystallographica B29 (1973) 1338-1345
Crystal structure of Cu5V2O10
Locality: synthetic
_database_code_amcsd 0009480
8.393 6.0652 16.156 90 108.09 90 P2_1/c
atom      x       y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .06052 -.05305 .10166  .0068  .0085  .0096 -.0010  .0026 -.0036
Cu2  .26391  .24380 .48448  .0066  .0101  .0072  .0008  .0019  .0029
Cu3  .16051  .18317 .28887  .0065  .0223  .0062 -.0002  .0015  .0030
Cu4  .04069  .45348 .09186  .0116  .0085  .0087  .0033  .0046  .0028
Cu5  .37081  .22379 .17954  .0048  .0219  .0079  .0014  .0019  .0034
V1   .43036  .71053 .09887  .0050  .0060  .0056  .0000  .0013 -.0014
V2   .21585  .69313 .32889  .0052  .0065  .0070  .0001  .0021  .0010
O1    .4026   .1961  .3048  .0104  .0164  .0054 -.0015  .0000  .0002
O2    .4910   .2546  .4820  .0067  .0180  .0086 -.0005  .0009 -.0004
O3    .2930   .9213  .0983  .0067  .0173  .0221  .0020  .0043 -.0062
O4    .3208   .4582  .0849  .0141  .0135  .0070 -.0022  .0018 -.0013
O5    .4033   .6853  .3161  .0111  .0203  .0156 -.0008  .0070  .0003
O6    .1752   .4610  .3867  .0086  .0082  .0100  .0027  .0040  .0013
O7    .1878   .9371  .3778  .0151  .0094  .0106 -.0018  .0055  .0011
O8    .0760   .6854  .2236  .0083  .0241  .0086  .0018  .0027  .0020
O9    .1345   .2131  .1668  .0101  .0091  .0070 -.0014  .0030  .0020
O10   .0315   .2116  .4764  .0086  .0116  .0074  .0010  .0032  .0008
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Mg2V2O7
 
Gopal R, Calvo C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2491
Acta Crystallographica B30 (1974) 2491-2493
Crystal structure of magnesium divanadate, Mg2V2O7
Note: There is likely a minor typo in coordinates of O6 because
bond lengths cannot be reproduced
_database_code_amcsd 0009520
13.767 5.414 4.912 81.42 106.82 130.33 P-1
atom      x      y       z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1  .08370  .3767   .5095  .0088  .0068  .0063  .0052  .0006  .0001
Mg2  .41687  .6187   .4229  .0080  .0073  .0072  .0050  .0006  .0008
V1   .63934 -.0702  .03708  .0072  .0067  .0041  .0043  .0003  .0007
V2   .86140 -.0632 -.14070  .0068  .0062  .0041  .0036 -.0003  .0001
O1    .7075 -.2036  -.1055  .0110  .0156  .0120  .0085  .0028 -.0018
O2    .9523 -.0124   .2089  .0120  .0082  .0043  .0060 -.0011 -.0001
O3    .7651  .2893   .1865  .0135  .0117  .0115  .0050 -.0026 -.0029
O4    .9334  .2896  -.3044  .0131  .0106  .0108  .0088  .0033  .0033
O5    .4588  .0313   .2352  .0117  .0091  .0061  .0075 -.0006  .0004
O6    .2123  .3753   .3636  .0069  .0095  .0107  .0042  .0030 -.0014
O7    .4386  .3242   .7109  .0125  .0119  .0080  .0091  .0040  .0038
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Co2V2O7
 
Sauerbrei E E, Faggiani R, Calvo C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2907
Acta Crystallographica B30 (1974) 2907-2909
Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7
_database_code_amcsd 0009523
6.594 8.380 9.470 90 100.17 90 P2_1/c
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Co1  .1470 .1215 .46400  .0059  .0072  .0090  .0000  .0014 -.0011
Co2  .3077 .3784 .68073  .0061  .0071  .0085 -.0002  .0015 -.0001
V1   .3608 .7588 .53076  .0071  .0091  .0109 -.0007  .0023  .0001
V2   .1941 .0186 .81435  .0075  .0096  .0106 -.0001  .0023  .0004
O1   .6049 .1308  .1233  .0077  .0131  .0112  .0005  .0025  .0000
O2   .4291 .1277  .3972  .0069  .0124  .0138 -.0007  .0030  .0006
O3   .1709 .3702  .4602  .0124  .0124  .0110  .0139  .0021 -.0011
O4   .2552 .3603  .1840  .0102  .0103  .0130 -.0007  .0089  .0008
O5   .6794 .3730  .3489  .0158  .0119  .0144 -.0027  .0031  .0009
O6   .0275 .0820  .2467  .0092  .0143  .0124 -.0016  .0042 -.0005
O7   .8532 .3781  .0075  .0073  .0119  .0170 -.0005  .0031  .0002
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Ni2V2O7
 
Sauerbrei E E, Faggiani R, Calvo C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2907
Acta Crystallographica B30 (1974) 2907-2909
Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7
Note: x-coordinate of O7 altered to reproduce reported bond lengths
_database_code_amcsd 0009524
6.515 8.303 9.350 90 99.86 90 P2_1/c
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni1  .14645 .12126 .46331  .0026 .00222 .00198 .00019 .00043 .00003
Ni2  .30510 .38681 .67944  .0025 .00224 .00198 .00000 .00041 .00004
V1   .36206 .76019 .53125  .0023  .0020 .00204 .00009 .00035 .00007
V2   .19456 .01854 .81303  .0024  .0021 .00176 .00010 .00028 .00001
O1    .6010  .1313  .1242  .0035  .0035  .0030  .0000  .0012  .0003
O2    .4271  .1249  .3940  .0032  .0037  .0029 -.0007  .0005  .0000
O3    .1689  .3694  .4608  .0057  .0027  .0028 -.0003  .0003  .0006
O4    .2571  .3600  .1808  .0050  .0031  .0024  .0003  .0006 -.0002
O5    .6820  .3726  .3486  .0069  .0031  .0033 -.0004  .0007  .0003
O6    .0280  .0849  .2497  .0044  .0038  .0027 -.0012  .0006 -.0001
O7    .8550  .3793  .0082  .0033  .0037  .0035 -.0003  .0007 -.0004
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Blossite
Download hom/blossite.pdf
Calvo C, Faggiani R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=31&spage=603
Acta Crystallographica B31 (1975) 603-605
Alpha cupric divanadate
Locality: synthetic
_database_code_amcsd 0009530
20.645 8.383 6.442 90 90 90 Fdd2
atom      x      y     z Uiso
Cu   .16580 .36460   .75 .016
V    .19906  .4054 .2343 .005
O1    .2453  .5622 .2774 .021
O2    .1446  .4368 .0332 .010
O3    .1619  .3477 .4592 .013
O4      .25    .25 .1592 .028
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Stranskiite
Download hom/stranskiite.pdf
Calvo C, Leung K Y
Download zk/vol130/ZK130_231.pdf
Zeitschrift fur Kristallographie 130 (1969) 231-233
Refinement of the structure of stranskiite
Note: cell parameters after Plieth and Sanger (1967)
_database_code_amcsd 0010699
5.09 6.75 5.30 111.0 112.5 86.0 P-1
atom     x     y     z Biso
Zn   .2285 .1858 .7347 1.36
Cu      .5    .5    .5 1.28
As   .8652 .2750 .1384 0.90
O1   .1774 .3353 .1255 0.54
O2   .9097 .1217 .3352 1.52
O3   .6455 .1573 .8019 1.09
O4   .7280 .5055 .2920 1.18
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Lammerite-beta
 
Poulsen S J, Calvo C
 
Canadian Journal of Chemistry 46 (1968) 917-927
Crystal structure of Cu3(AsO4)2
Locality: synthetic
_database_code_amcsd 0012148
6.327 8.642 11.313 90 92.04 90 P2_1/c
atom      x      y     z Biso
Cu1   .2415  .1642 .6323 1.01
Cu2   .6161  .0311 .8777 1.24
Cu3   .9082  .1900 .4316 1.01
As1   .4143  .1134 .3679  .76
As2   .8960  .0602 .1507  .76
O1    .6062  .2381 .4188  .82
O2   -.0324  .2406 .1063  .85
O3    .2082  .1309 .4568 1.24
O4    .0853 -.0731 .1210 1.35
O5    .3379  .1541 .2284  .87
O6    .6701 -.0046 .0836  1.5
O7    .4809 -.0705 .3600  .78
O8   -.1313  .0528 .2986 1.28
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Pseudolyonsite
 
Shannon R D, Calvo C
 
Canadian Journal of Chemistry 50 (1972) 3944-3949
Crystal structure of a new form of Cu3V2O8
Locality: synthetic
_database_code_amcsd 0018360
6.2493 7.9936 6.3776 90 111.49 90 P2_1/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
Cu1      0     0     0  .0139  .0048  .0131      0  .0118       0
Cu2  .2638 .2454 .3915  .0110  .0060  .0109  .0005  .0091   .0004
V1   .2510 .6185 .1418  .0081  .0048  .0072 -.0002  .0059   .0000
O1   .0105 .7622 .0351  .0093  .0086  .0145 -.0010  .0093  -.0012
O2   .2324 .4923 .3573  .0143   .010  .0102  .0022  .0110   .0029
O3   .5024 .7261 .2382  .0121  .0108  .0111 -.0030  .0091  -.0022
O4   .7518 .5024 .0727  .0154  .0069  .0087  .0001  .0076  -.0012
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Chervetite
Download hom/chervetite.pdf
Shannon R D, Calvo C
 
Canadian Journal of Chemistry 51 (1973) 70-76
Refinement of the crystal structure of synthetic chervetite, Pb2V2O7
Locality: synthetic
_database_code_amcsd 0019227
13.3689 7.1607 7.1027 90 105.935 90 P2_1/a
atom       x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1  -.13290 .40884 .05433        .0600  .0162  .0109 -.0001  .0011  .0017
Pb2   .15435 .19265 .33445        .0114  .0199  .0095  .0019  .0029  .0012
V1     .1087  .0591 -.2015        .0070  .0094  .0063 -.0025  .0000  .0000
V2    -.0850  .3229 -.3843        .0056  .0087  .0062 -.0003 -.0010  .0003
O1     .4621  .3757  .1531 .0141
O2     .1587  .1946  .0015 .0176
O3     .2900  .4761  .2691 .0170
O4     .4679  .7014  .4001 .0165
O5     .0488  .5002  .2156 .0113
O6     .1598  .8236  .3002 .0203
O7     .3463  .0854  .3980 .0127
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Whitlockite
Download hom/whitlockite.pdf
Gopal R, Calvo C, Ito J, Sabine W K
 
Canadian Journal of Chemistry 52 (1974) 1155-1164
Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14
Locality: synthetic
_database_code_amcsd 0012160
10.350 10.350 37.085 90 90 120 R3c
atom        x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaIB    .2951 .1580 .6720  .0251  .0147  .0141  .0145 -.0098 -.0070
CaIIB1  .2810 .1468 .5648  .0089  .0084  .0078  .0044 -.0010 -.0013
CaIIB2  .3880 .1800 .7676  .0091  .0079  .0081  .0040 -.0018  .0002
Mg          0     0     0  .0068  .0068  .0080  .0034      0      0
PA          0     0 .7531  .0079  .0079  .0113 .00395      0      0
PB1     .3180 .1433 .8641  .0070  .0062  .0061  .0032  .0003  .0000
PB2     .3511 .1578 .9674  .0056  .0055  .0055  .0019  .0006  .0011
OHIA        0     0 .7957   .031   .031   .008  .0155      0      0
OIIA   -.0219 .1290 .7407   .017   .009   .018   .009   .007   .005
OIB1    .2758 .0910 .8250   .017   .016   .006   .009   .001  -.001
OIIB1   .2477 .2334 .8773   .012   .011   .011   .009   .000  -.001
OIIB3   .2736 .0025 .8866   .011   .008   .008   .004  -.000   .001
OIIB5   .4892 .2421 .8685   .005   .010   .014   .005   .004   .002
OIB2    .4063 .1980 .0065   .012   .011   .006   .005  -.002  -.001
OIIB2   .3994 .0477 .9539   .007   .014   .009   .007   .000   .000
OIIB4   .4151 .3037 .9460   .013   .010   .011   .003   .000   .002
OIIB6   .1781 .0782 .9643   .010   .012   .008   .008  -.000  -.001
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Whitlockite
Download hom/whitlockite.pdf
Gopal R, Calvo C
 
Nature Physical Science 237 (1972) 30-32
Structural relationship of whitlockite and beta-Ca3(PO4)2
Locality: Palermo Quarry
Sample: Heated
_database_code_amcsd 0014685
10.324 10.324 37.103 90 90 120 R3c
atom        x     y      z  occ  Uiso
CaIB    .2751 .1477 .67461      .0127
CaIIB1  .2752 .1437 .56771      .0061
CaIIB2  .3804 .1757 .76879      .0075
CaIIA       0     0  .8119 .267  .013
Fe          0     0      0   .2 .0240
Mg          0     0      0   .8 .0240
PA          0     0  .7328       .009
PB1     .3142 .1400 .86505      .0064
PB2     .3432 .1526 .96910      .0058
OIB1    .2665 .0860  .8265       .013
OIIB1   .2479 .2325  .8796       .013
OIIB3   .2773 .0116  .8880       .006
OIIB5   .4877 .2412  .8678       .010
OIB2    .3782 .1832  .0091       .010
OIIB2   .3962 .0444  .9564       .009
OIIB4   .4180 .3018  .9488       .014
OIIB6   .1726 .0762  .9625       .009
OIA         0     0  .6912       .010
OIIA   -.0082 .1367  .7463       .017
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Whitlockite
Download hom/whitlockite.pdf
Gopal R, Calvo C
 
Nature Physical Science 237 (1972) 30-32
Structural relationship of whitlockite and beta-Ca3(PO4)2
Locality: Palermo Quarry
Sample: Unheated, T = 293 K, hexagonal cell
Note: CaIIB1(z) changed
_database_code_amcsd 0014686
10.330 10.330 37.103 90 90 120 R3c
atom        x     y      z  occ  Uiso
CaIB    .2884 .1541 .67330      .0249
CaIIB1  .2593 .1455 .56593      .0074
CaIIB2  .3871 .1794 .76822      .0081
CaIIA       0     0  .8119 .083  .026
Mg          0     0      0   .8 .0125
Fe          0     0      0   .2 .0125
PA1         0     0  .7328 .167  .003
PA2         0     0  .7542 .833 .0102
PB1     .3162 .1423 .86472      .0075
PB2     .3497 .1567 .96786      .0065
OIB1    .2722 .0905  .8256       .015
OIIB1   .2456 .2316  .8784       .014
OIIB3   .2734 .0015  .8869       .010
OIIB5   .4885 .2419  .8695       .008
OIB2    .4012 .1952  .0073       .014
OIIB2   .3993 .0478  .9544       .012
OIIB4   .4160 .3036  .9469       .012
OIIB6   .1780 .0781  .9639       .008
OIA1        0     0  .6914  .17  .030
OIA2        0     0  .7976  .83  .009
OIIA1  -.0169 .1349  .7432  .17  .013
OIIA2  -.0174 .1319  .7428  .83  .025
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Total number of retrieved datasets: 17
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