American Mineralogist Crystal Structure Database

9 matching records for this search.

Ca4(PO4)2O
 
Dickens B, Brown W E, Kruger G J, Stewart J M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=2046
Acta Crystallographica B29 (1973) 2046-2056
Ca4(PO4)2O, tetracalcium diphosphate monooxide.
Crystal structure and relationships to Ca5(PO4)3OH and K3Na(SO4)2
Note: z(O11) corrected to match reported bond lengths
_database_code_amcsd 0009486
7.023 11.986 9.473 90 90.90 90 P2_1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1   .0311  .3444 .89441  .0059  .0059  .0082  .0001 -.0012  .0003
Ca2   .5320  .3000 .89733  .0066  .0082  .0077 -.0014 -.0008 -.0002
Ca3   .7654  .3040  .5299  .0207  .0045  .0129  .0000 -.0020 -.0007
Ca4   .2685  .3000 .25229  .0070  .0054  .0064  .0005 -.0006 -.0004
Ca5   .7409  .1068 .25600  .0066  .0081  .0071 -.0004 -.0011  .0000
Ca6   .2501  .0798 .01201  .0096  .0058  .0070 -.0008  .0002 -.0006
Ca7  -.0099  .0700 .63310  .0072  .0101  .0089  .0027 -.0007  .0023
Ca8   .5146  .0520 .59216  .0060  .0071  .0109 -.0004 -.0004 -.0017
P1    .7665  .3921  .2140  .0064  .0057  .0057 -.0002 -.0007 -.0002
P2    .2893  .3247  .6240  .0080  .0055  .0061 -.0006  .0000  .0000
P3    .2376  .0400  .3181  .0059  .0059  .0051 -.0004 -.0008  .0000
P4    .7641  .0773  .9104  .0054  .0056  .0062 -.0004 -.0010 -.0007
O11   .7319  .5180  .2267   .012   .005   .008   .003  -.003  -.001
O12   .6113  .3244  .2860   .010   .022   .013  -.006  -.001   .009
O13   .9541  .3663  .2936   .011   .012   .015   .002  -.005  -.003
O14   .7701  .3650  .0556   .016   .016   .006  -.005   .000  -.002
O21   .2867  .4090  .7480   .013   .009   .008   .001   .001  -.001
O22   .0960  .2645  .6226   .010   .011   .024  -.001  -.005  -.001
O23   .4557  .2434  .6594   .012   .010   .015   .005  -.001  -.004
O24   .3309  .3802  .4843   .041   .011   .006  -.008   .007  -.002
O31   .2165  .0041  .4737   .017   .010   .007   .003   .000   .002
O32   .0766  .1137  .2636   .017   .010   .007   .003   .000   .002
O33   .4194  .1082  .3023   .009   .009   .035   .000   .002   .004
O34   .2444 -.0682  .2282   .014   .016   .013   .005  -.001  -.008
O41   .5890  .1053  .9992   .010   .017   .010   .001   .001  -.005
O42   .8384  .1855  .8407   .020   .003   .014  -.002  -.001   .001
O43   .7164 -.0028  .7862   .015   .006   .008   .001  -.003  -.003
O44   .9190  .0290  .0085   .012   .013   .014   .000  -.008   .001
O1    .2642  .2629  .0163   .010   .007   .008   .000   .000  -.001
O2    .7659  .1282  .4905   .011   .006   .006   .001  -.002  -.001
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Pirssonite
Download hom/pirssonite.pdf
Dickens B, Brown W E
 
Inorganic Chemistry 8 (1969) 2093-2103
The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite,
and CaNa2(CO3)2*2(H2O), synthetic pirssonite
Locality: synthetic
_database_code_amcsd 0012678
11.340 20.096 6.034 90 90 90 Fdd2
atom     x     y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca       0     0      0      .001419 .000390 .003433  .000000        0        0
Na   .5653 .1118 -.0073      .002119 .001789 .005630  .000000  .000365  .000000
C    .0841 .1355 -.0072      .001633 .000650 .003777  .000000 -.001498  .000000
O1   .1169 .1975 -.0121      .003422 .000501 .008514 -.000044 -.001571  .000041
O2   .0052 .1161  .1291      .001691 .000898 .005012 -.000011  .000840  .000000
O3   .1297 .0935 -.1420      .002100 .000799 .007210  .000011  .001096 -.000041
Ow4  .6093 .2432  .0645      .002450 .001232 .011124  .000066  .002302  .000144
H1     .53   .26    .04    1
H2     .61   .23    .21    1
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Gaylussite
Download hom/gaylussite.pdf
Dickens B, Brown W E
 
Inorganic Chemistry 8 (1969) 2093-2103
The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite,
and CaNa2(CO3)2*2(H2O), synthetic pirssonite
Locality: synthetic
_database_code_amcsd 0012679
14.361 7.781 11.209 90 127.84 90 C2/c
atom     x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)  B(1,3)   B(2,3)
Ca       0  .1929    .25      .001147 .005244 .002744        0 .001021        0
Na   .0881  .1822 -.0107      .003032 .007928 .005328  .000170 .002789 -.000581
C    .1853 -.0286  .3161      .001827 .004872 .003765  .000028 .001619  .000399
O1   .2852 -.0906  .3633      .002449 .011892 .005902  .002720 .002814  .002432
O2   .1033  .0031  .1749      .002080 .008630 .002871  .000028 .001096 -.000036
O3   .1658  .0095  .4113      .001827 .008135 .003159  .000283 .001668        0
Ow4      0  .6791    .25      .003576 .007846 .007083        0 .002889        0
Ow5  .0696  .2935  .5029      .002799 .008341 .004786  .000368 .002067 -.000218
Ow6  .1467  .4048  .3109      .002177 .010736 .004052 -.001331 .001893 -.000799
H1     .06    .60    .28    1
H2     .09    .20    .57    1
H3     .12    .38    .56    1
H4     .21    .44    .41    1
H5     .17    .41    .25    1
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Shortite
Download hom/shortite.pdf
Dickens B, Hyman A, Brown W E
 
Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A (1971) 129-135
Crystal structure of Ca2Na2(CO3)3 (shortite)
Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths
_database_code_amcsd 0013288
4.947 11.032 7.108 90 90 90 Amm2
atom     x     y     z  U(1,1)  U(2,2)  U(3,3) U(1,2) U(1,3)   U(2,3)
Ca      .5 .2165 .9960 .008232 .006079 .007346      0      0 -.000127
Na1      0     0 .9263 .016085 .012285 .019504      0      0        0
Na2     .5     0 .6122 .014565 .008739 .014565      0      0  .000000
C1       0 .2961 .1697 .007219 .010639 .008106      0      0 -.000507
O1       0 .1985 .0742 .013678 .017098 .018238      0      0 -.010259
O2   .2261 .3456 .2152 .007472 .012918 .013678      0      0 -.000253
C2      .5     0 .2253 .013932 .007346 .008106      0      0        0
O3      .5     0 .0415 .021531 .007599 .007726      0      0        0
O4      .5 .1013 .3111 .026597 .007219 .012538      0      0 -.002913
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Barytocalcite
Download hom/barytocalcite.pdf
Dickens B, Bowen J S
 
Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A (1971) 197-203
The crystal structure of BaCa(CO3)2 (barytocalcite)
Locality: Cumberland, England
_database_code_amcsd 0013289
8.092 5.2344 6.544 90 106.05 90 P2_1/m
atom      x     y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3)  B(2,3)
Ba   .14740   .25 .28824 .00365 .00589 .00412      0 .00204       0
Ca   .62320   .25 .19855 .00264 .00456 .00366      0 .00107       0
C1    .8972   .75  .2483 .00343 .00593 .00347      0 .00086       0
C2    .6149   .25  .7468 .00281 .00675 .00385      0 .00138       0
O1    .0057   .75  .1393 .00595 .01195 .00651      0 .00393       0
O2    .8457 .9620  .3089 .00599 .00775 .00790 .00307 .00230  .00022
O3    .6383   .25  .5644 .00992 .01733 .00505      0 .00495       0
O4    .6066 .4604  .8474 .00533 .00556 .00632 .00098 .00265 -.00030
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Whitlockite
Download hom/whitlockite.pdf
Schroeder L W, Dickens B, Brown W E
 
Journal of Solid State Chemistry 22 (1977) 253-262
Crystallographic studies of the role of Mg as a stabilizing impurity in
beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2
Locality: synthetic
Sample: x = 0.11 Mg
Note: changed sign of O3(y) to match bond distances
_database_code_amcsd 0013351
10.401 10.401 37.316 90 90 120 R3c
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  -.2749 -.1423  .1666       .0084  .0084  .0093 -.0012 -.0001  .0046
Ca2  -.3833 -.1772 -.0339       .0094  .0076  .0086 -.0002 -.0016  .0037
Ca3  -.2737 -.1483  .0604       .0407  .0171  .0134 -.0076 -.0098  .0210
CaM4      0      0 -.0804 .305  .0117  .0117  .0186      0      0  .0059
MgM4      0      0 -.0804 .195  .0117  .0117  .0186      0      0  .0059
CaM5      0      0 -.2653 .810  .0168  .0168  .0101      0      0  .0084
MgM5      0      0 -.2653 .190  .0168  .0168  .0101      0      0  .0084
P1        0      0      0       .0069  .0069  .0199      0      0  .0035
P2   -.3124 -.1379 -.1312       .0104  .0113  .0088  .0012  .0015  .0074
P3   -.3457 -.1529 -.2334       .0063  .0070  .0067  .0003 -.0004  .0030
O1   -.2673 -.0863 -.0922       .0481  .0378  .0081  .0011  .0014  .0319
O2   -.2383 -.2240 -.1445       .0368  .0362  .0150  .0064  .0080  .0324
O3   -.2745  .0038 -.1525       .0107  .0094  .0085  .0008  .0010  .0030
O4   -.4817 -.2394 -.1356       .0138  .0075  .0415  .0014  .0019  .0038
O5   -.3997 -.0468 -.2211       .0139  .0184  .0102 -.0030 -.0022  .0120
O6   -.4227 -.3038 -.2146       .0207  .0106  .0137  .0051  .0032  .0029
O7   -.1787 -.0786 -.2251       .0070  .0097  .0242 -.0030 -.0039  .0042
O8   -.3748 -.1785 -.2736       .0255  .0201  .0069 -.0009 -.0006  .0155
O9    .0061 -.1363 -.0128       .0179  .0104  .0512  .0000  .0149  .0083
O10       0      0  .0407       .0286  .0286   .020      0      0  .0143
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Whitlockite
Download hom/whitlockite.pdf
Schroeder L W, Dickens B, Brown W E
 
Journal of Solid State Chemistry 22 (1977) 253-262
Crystallographic studies of the role of Mg as a stabilizing impurity in
beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2
Locality: synthetic
Sample: x = 0.29 Mg
_database_code_amcsd 0013352
10.337 10.337 37.068 90 90 120 R3c
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  -.2730 -.1420  .1665      .0075  .0076  .0070 -.0011 -.0003  .0041
Ca2  -.3840 -.1769 -.0348      .0087  .0066  .0075 -.0005 -.0024  .0034
Ca3  -.2738 -.1480  .0595      .0307  .0149  .0140 -.0079 -.0103  .0174
CaM4      0      0 -.0780  .5  .0127  .0127  .0134      0      0  .0064
MgM5      0      0 -.2652      .0042  .0042  .0044      0      0  .0021
P1        0      0      0      .0056  .0056  .0120      0      0  .0028
P2   -.3133 -.1389 -.1310      .0073  .0075  .0059  .0008  .0009  .0046
P3   -.3439 -.1514 -.2347      .0048  .0059  .0055  .0002  .0001  .0024
O1   -.2606 -.0820 -.0924      .0289  .0215  .0069 -.0008 -.0017  .0162
O2   -.2430 -.2287 -.1450      .0206  .0201  .0137  .0036  .0058  .0169
O3   -.2766 -.0002 -.1537      .0081  .0071  .0075  .0017  .0004  .0025
O4   -.4857 -.2404 -.1333      .0089  .0074  .0150  .0015  .0045  .0034
O5   -.3964 -.0434 -.2222      .0107  .0153  .0100 -.0034 -.0019  .0095
O6   -.4200 -.3004 -.2145      .0127  .0090  .0114  .0041  .0020  .0013
O7   -.1741 -.0767 -.2279      .0048  .0084  .0085 -.0003 -.0002  .0033
O8   -.3789 -.1821 -.2748      .0112  .0117  .0058 -.0012 -.0015  .0056
O9    .0047 -.1378 -.0135      .0145  .0082  .0371 -.0003  .0102  .0068
O10       0      0  .0414      .0131  .0131  .0141      0      0  .0066
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ca5(PO4)2SiO4
 
Dickens B, Brown W E
 
Tschermaks Mineralogische und Petrographische Mitteilungen 16 (1971) 1-27
The crystal structure of Ca5(PO4)2SiO4 (silico-carnotite)
_database_code_amcsd 0015639
6.737 15.508 10.132 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)
Ca1   .0401    .25 .1840     .005784 .000655 .005504        0  .001209        0
Ca2   .1685 -.1077 .1643     .005288 .000811 .001680  .000120  .000879  .000302
Ca3   .3680  .0922 .0647     .003250 .000572 .002046  .000096  .000623 -.000159
PM    .0253    .25 .5778     .005288 .000083 .000633        0 -.000330        0
PG    .3512  .0717 .3688  .5 .002754 .000395 .001120  .000909  .000110  .000064
SiG   .3512  .0717 .3688  .5 .002754 .000395 .001120  .000909  .000110  .000064
O1    .2564    .25 .5791     .009915 .001351 .004871        0 -.002930        0
O2   -.0679    .25 .4359     .007711 .000894 .001948        0  .000073        0
O3   -.0441  .1660 .6459     .014321 .000665 .001973 -.000574  .001282  .000239
O4    .4080 -.0058 .2741     .005728 .000624 .002460  .000407  .000513  .000175
O5    .1877  .0434 .4743     .002644 .000738 .002240 -.000287  .000073  .000143
O6    .2740  .1487 .2771     .005949 .000509 .001778  .000359  .000293  .000032
O7    .5308  .1111 .4542     .002864 .001653 .002362 -.000191 -.000147  .000207
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Stanfieldite
Download hom/stanfieldite.pdf
Dickens B, Brown W E
 
Tschermaks Mineralogische und Petrographische Mitteilungen 16 (1971) 79-104
The crystal structure of Ca7Mg9(Ca,Mg)2(PO4)12
Locality: synthetic
_database_code_amcsd 0015640
22.8410 9.994 17.088 90 99.63 90 C2/c
atom       x      y      z occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1        0  .1043    .25     .000345 .002128 .000810        0  .000277        0
Ca2   .18664 .34813 .43359     .000468 .001076 .000405  .000133  .000145  .000059
Ca3   .33977 .45242 .06518     .000532 .002578 .000749  .000411 -.000165 -.000594
Ca4   .41099 .08359 .39193     .000389 .001827 .000335  .000244  .000132  .000282
Ca    .06623  .1043 .08842 .51 .000932 .006358 .001277  .000955  .000382  .000223
Mg    .06623  .1043 .08842 .49 .000932 .006358 .001277  .000955  .000382  .000223
Mg1        0  .5734    .25     .000296 .002128 .001180        0  .000376        0
Mg2   .23620  .1334 .13010     .000306 .001277 .000396  .000689  .000119 -.000030
Mg3   .39329  .3522 .26416     .000409 .002478 .001251  .000411  .000362  .000698
Mg4   .23448  .3824 .22490     .000355 .001452 .000291 -.000122  .000046 -.000074
Mg5   .42031  .0906 .05163     .000281 .001627 .000555 -.000089  .000099  .000045
P1    .31679 .38196 .39954     .000251 .001101 .000273  .000100  .000099  .000045
P2    .16277 .11525 .27448     .000237 .000826 .000379 -.000078  .000119 -.000045
P3    .36202  .0802 .21366     .000187 .001277 .000238 -.000044  .000119  .000000
P4    .19428 .37852 .02436     .000212 .001076 .000229  .000089  .000053  .000030
P5   -.00032  .3504 .09497     .000365 .001277 .000493 -.000122  .000033  .000178
P6    .47412  .3632 .11792     .000207 .001327 .001268 -.000089  .000152 -.000223
O1     .2567  .4158  .3448     .000256 .001977 .000388  .000144  .000040 -.000119
O2     .3015  .3203  .4749     .000986 .003504 .000617  .000555  .000481  .000876
O3     .3571  .2922  .3602     .000444 .001877 .000705  .000455  .000231 -.000104
O4     .3450  .5221  .4192     .000419 .001602 .001057 -.000122  .000079 -.000386
O5     .1011  .1211  .2228     .000301 .004255 .001145 -.000300 -.000066  .000148
O6     .1627  .1627  .3593     .000789 .002002 .000440 -.000433  .000270 -.000074
O7     .2079  .1899  .2341     .000458 .001352 .000705 -.000078  .000329 -.000193
O8     .1819 -.0354  .2825     .000375 .000901 .000969  .000022  .000297 -.000030
O9     .3774  .0034  .1425     .000458 .001827 .000528 -.000133  .000244 -.000178
O10    .4195  .1532  .2574     .000232 .001927 .000458 -.000255  .000007 -.000089
O11    .3413 -.0093  .2764     .000365 .002253 .000440 -.000300  .000112  .000312
O12    .3172  .1910  .1860     .000316 .001827 .000617  .000189  .000007 -.000059
O13    .2442  .4176 -.0216     .000375 .002503 .000546 -.001822  .000297 -.000297
O14    .2234  .3308  .1074     .000641 .001652 .000238  .000489  .000013  .000015
O15    .1522  .2734 -.0204     .000286 .001402 .000793  .000011  .000013 -.000252
O16    .1574  .5058  .0303     .000355 .001126 .000705  .000311  .000112  .000089
O17   -.0527  .3971  .0316     .000592 .003004 .000705  .000444 -.000099  .000089
O18    .0568  .3479  .0572     .000592 .004005 .000793 -.000144  .000389  .000297
O19   -.0094  .2111  .1268     .000690 .002753 .001321 -.000444 -.000198  .001039
O20    .0105  .4551  .1612     .000690 .003504 .000881 -.000411  .000152 -.000891
O21    .4288  .4061  .1690     .001134 .003004 .003083  .000778  .001384  .001633
O22    .4501  .4204  .0359     .002169 .003254 .001850  .000667  .000264  .000445
O23    .5340  .4263  .1530     .000306 .002503 .003876  .000000 -.000395 -.001336
O24    .4814  .2095  .1178     .000414 .001502 .001585 -.000144 -.000066 -.000148
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Download in:

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 9
View in amc, download in amc

Return to AMCSD Home Page