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Whitlockite |
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Calvo C, Gopal R |
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American Mineralogist 60 (1975) 120-133 |
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The crystal structure of whitlockite from the Palermo quarry |
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_database_code_amcsd 0000445 |
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10.330 10.330 37.103 90 90 120 R3c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 0 0 .587 .0059 .0059 .0080 .0030 0 0 |
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Fe 0 0 0 .413 .0059 .0059 .0080 .0030 0 0 |
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Ca1 .2794 .1457 .5664 .0091 .0036 .0105 .0051 -.0004 -.0009 |
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Ca2 .3871 .1794 .7687 .0095 .0075 .0102 .0042 -.0020 -.0007 |
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Ca3 .2887 .1545 .6737 .0358 .0176 .0182 .0206 -.0119 -.0086 |
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Ca4 0 0 .8125 .095 .019 |
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P1 .3166 .1426 .8652 .0090 .0079 .0090 .0053 .0006 -.0001 |
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P2 .3501 .1570 .9683 .0067 .0073 .0076 .0032 .0006 .0003 |
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P3 0 0 .7547 .810 .010 |
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P4 0 0 .7344 .190 .002 |
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O1 .2728 .0910 .8261 .0230 .0220 .0115 .0138 .0011 .0009 |
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O2 .2456 .2317 .8788 .0170 .0190 .0194 .0147 .0027 .0016 |
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O3 .2729 .0014 .8874 .0110 .0060 .0117 .0023 -.0026 .0017 |
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O4 .4889 .2417 .8698 .0070 .0080 .0225 .0032 -.0008 .0011 |
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O5 .3991 .0475 .9550 .0110 .0160 .0129 .0095 -.0012 .0003 |
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O6 .4158 .4034 .9476 .0120 .0080 .0205 .0022 .0030 .0044 |
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O7 .1779 .0783 .9642 .0060 .0100 .0157 .0034 .0017 .0020 |
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O8 .4013 .1951 .0080 .0230 .0160 .0087 .0122 -.0015 .0006 |
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O9 0 0 .7982 .810 .038 |
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O10 -.0192 .1309 .7422 .809 .012 |
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O11 0 0 .6934 .190 .019 |
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O12 -.0001 .1374 .7499 .191 .012 |
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Mg2V2O7 |
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Gopal R, Calvo C |
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Acta Crystallographica B30 (1974) 2491-2493 |
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Crystal structure of magnesium divanadate, Mg2V2O7 |
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Note: There is likely a minor typo in coordinates of O6 because |
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bond lengths cannot be reproduced |
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_database_code_amcsd 0009520 |
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13.767 5.414 4.912 81.42 106.82 130.33 P-1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .08370 .3767 .5095 .0088 .0068 .0063 .0052 .0006 .0001 |
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Mg2 .41687 .6187 .4229 .0080 .0073 .0072 .0050 .0006 .0008 |
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V1 .63934 -.0702 .03708 .0072 .0067 .0041 .0043 .0003 .0007 |
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V2 .86140 -.0632 -.14070 .0068 .0062 .0041 .0036 -.0003 .0001 |
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O1 .7075 -.2036 -.1055 .0110 .0156 .0120 .0085 .0028 -.0018 |
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O2 .9523 -.0124 .2089 .0120 .0082 .0043 .0060 -.0011 -.0001 |
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O3 .7651 .2893 .1865 .0135 .0117 .0115 .0050 -.0026 -.0029 |
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O4 .9334 .2896 -.3044 .0131 .0106 .0108 .0088 .0033 .0033 |
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O5 .4588 .0313 .2352 .0117 .0091 .0061 .0075 -.0006 .0004 |
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O6 .2123 .3753 .3636 .0069 .0095 .0107 .0042 .0030 -.0014 |
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O7 .4386 .3242 .7109 .0125 .0119 .0080 .0091 .0040 .0038 |
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Whitlockite |
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Gopal R, Calvo C, Ito J, Sabine W K |
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Canadian Journal of Chemistry 52 (1974) 1155-1164 |
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Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14 |
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Locality: synthetic |
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_database_code_amcsd 0012160 |
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10.350 10.350 37.085 90 90 120 R3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaIB .2951 .1580 .6720 .0251 .0147 .0141 .0145 -.0098 -.0070 |
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CaIIB1 .2810 .1468 .5648 .0089 .0084 .0078 .0044 -.0010 -.0013 |
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CaIIB2 .3880 .1800 .7676 .0091 .0079 .0081 .0040 -.0018 .0002 |
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Mg 0 0 0 .0068 .0068 .0080 .0034 0 0 |
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PA 0 0 .7531 .0079 .0079 .0113 .00395 0 0 |
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PB1 .3180 .1433 .8641 .0070 .0062 .0061 .0032 .0003 .0000 |
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PB2 .3511 .1578 .9674 .0056 .0055 .0055 .0019 .0006 .0011 |
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OHIA 0 0 .7957 .031 .031 .008 .0155 0 0 |
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OIIA -.0219 .1290 .7407 .017 .009 .018 .009 .007 .005 |
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OIB1 .2758 .0910 .8250 .017 .016 .006 .009 .001 -.001 |
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OIIB1 .2477 .2334 .8773 .012 .011 .011 .009 .000 -.001 |
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OIIB3 .2736 .0025 .8866 .011 .008 .008 .004 -.000 .001 |
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OIIB5 .4892 .2421 .8685 .005 .010 .014 .005 .004 .002 |
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OIB2 .4063 .1980 .0065 .012 .011 .006 .005 -.002 -.001 |
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OIIB2 .3994 .0477 .9539 .007 .014 .009 .007 .000 .000 |
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OIIB4 .4151 .3037 .9460 .013 .010 .011 .003 .000 .002 |
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OIIB6 .1781 .0782 .9643 .010 .012 .008 .008 -.000 -.001 |
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Whitlockite |
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Gopal R, Calvo C |
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Nature Physical Science 237 (1972) 30-32 |
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Structural relationship of whitlockite and beta-Ca3(PO4)2 |
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Locality: Palermo Quarry |
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Sample: Heated |
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_database_code_amcsd 0014685 |
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10.324 10.324 37.103 90 90 120 R3c |
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atom x y z occ Uiso |
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CaIB .2751 .1477 .67461 .0127 |
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CaIIB1 .2752 .1437 .56771 .0061 |
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CaIIB2 .3804 .1757 .76879 .0075 |
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CaIIA 0 0 .8119 .267 .013 |
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Fe 0 0 0 .2 .0240 |
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Mg 0 0 0 .8 .0240 |
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PA 0 0 .7328 .009 |
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PB1 .3142 .1400 .86505 .0064 |
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PB2 .3432 .1526 .96910 .0058 |
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OIB1 .2665 .0860 .8265 .013 |
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OIIB1 .2479 .2325 .8796 .013 |
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OIIB3 .2773 .0116 .8880 .006 |
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OIIB5 .4877 .2412 .8678 .010 |
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OIB2 .3782 .1832 .0091 .010 |
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OIIB2 .3962 .0444 .9564 .009 |
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OIIB4 .4180 .3018 .9488 .014 |
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OIIB6 .1726 .0762 .9625 .009 |
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OIA 0 0 .6912 .010 |
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OIIA -.0082 .1367 .7463 .017 |
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|
| Download AMC data (View Text File)
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Whitlockite |
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Gopal R, Calvo C |
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Nature Physical Science 237 (1972) 30-32 |
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Structural relationship of whitlockite and beta-Ca3(PO4)2 |
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Locality: Palermo Quarry |
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Sample: Unheated, T = 293 K, hexagonal cell |
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Note: CaIIB1(z) changed |
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_database_code_amcsd 0014686 |
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10.330 10.330 37.103 90 90 120 R3c |
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atom x y z occ Uiso |
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CaIB .2884 .1541 .67330 .0249 |
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CaIIB1 .2593 .1455 .56593 .0074 |
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CaIIB2 .3871 .1794 .76822 .0081 |
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CaIIA 0 0 .8119 .083 .026 |
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Mg 0 0 0 .8 .0125 |
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Fe 0 0 0 .2 .0125 |
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PA1 0 0 .7328 .167 .003 |
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PA2 0 0 .7542 .833 .0102 |
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PB1 .3162 .1423 .86472 .0075 |
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PB2 .3497 .1567 .96786 .0065 |
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OIB1 .2722 .0905 .8256 .015 |
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OIIB1 .2456 .2316 .8784 .014 |
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OIIB3 .2734 .0015 .8869 .010 |
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OIIB5 .4885 .2419 .8695 .008 |
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OIB2 .4012 .1952 .0073 .014 |
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OIIB2 .3993 .0478 .9544 .012 |
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OIIB4 .4160 .3036 .9469 .012 |
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OIIB6 .1780 .0781 .9639 .008 |
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OIA1 0 0 .6914 .17 .030 |
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OIA2 0 0 .7976 .83 .009 |
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OIIA1 -.0169 .1349 .7432 .17 .013 |
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OIIA2 -.0174 .1319 .7428 .83 .025 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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