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Nacaphite |
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Sokolova E V, Kabalov Y K, Ferraris G, Schneider J, Khomyakov A P |
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The Canadian Mineralogist 37 (1999) 83-90 |
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Modular approach in solving the crystal structure of a synthetic dimorph of |
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nacaphite, Na2Ca[PO4]F, from powder-diffraction data |
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_database_code_amcsd 0005594 |
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7.0179 7.0179 40.56 90 90 120 R3m |
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atom x y z occ Biso |
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Na1 .171 -.171 .270 2/3 1.5 |
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Ca1 .171 -.171 .270 1/3 1.5 |
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Na2 .170 -.170 .131 2/3 1.5 |
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Ca2 .170 -.170 .131 1/3 1.5 |
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Na3 .162 -.162 .400 2/3 1.5 |
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Ca3 .162 -.162 .400 1/3 1.5 |
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Na4 .158 -.158 .536 2/3 1.5 |
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Ca4 .158 -.158 .536 1/3 1.5 |
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Na5 .160 -.160 .673 2/3 1.5 |
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Ca5 .160 -.160 .673 1/3 1.5 |
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P1 0 0 .195 1.2 |
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P2 0 0 .938 1.2 |
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P3 0 0 .327 1.1 |
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P4 0 0 .805 1.2 |
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P5 0 0 .069 1.1 |
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O1 0 0 .159 2.0 |
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O2 0 0 .289 1.0 |
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O3 0 0 .031 2.1 |
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O4 0 0 .767 3.9 |
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O5 0 0 .900 2.2 |
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O6 .116 -.116 .215 1.2 |
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O7 .541 -.541 .274 1.3 |
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O8 .543 -.543 .139 1.8 |
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O9 .119 -.119 .345 1.2 |
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O10 .882 -.882 .083 2.0 |
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F1 0 0 .423 1.4 |
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F2 0 0 .569 1.2 |
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F3 0 0 .647 2.2 |
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F4 0 0 .704 1.4 |
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F5 0 0 .495 1.4 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Nacaphite |
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Sokolova E V, Hawthorne F C |
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The Canadian Mineralogist 39 (2001) 1275-1294 |
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The crystal chemistry of the [M3_11-14] trimeric structures: |
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From hyperagpaitic complexes to saline lakes |
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_database_code_amcsd 0005738 |
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5.3232 12.2103 7.0961 90.002 89.998 89.965 P-1 |
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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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CaM(1) -.2336 .8298 .4894 .50 .0160 .0180 .0147 .0154 -.0029 .0042 -.0029 |
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NaM(1) -.2336 .8298 .4894 .50 .0160 .0180 .0147 .0154 -.0029 .0042 -.0029 |
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NaM(2) -.2334 .8297 .0106 .53 .0150 .0176 .0133 .0140 -.0027 -.0027 .0028 |
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CaM(2) -.2334 .8297 .0106 .47 .0150 .0176 .0133 .0140 -.0027 -.0027 .0028 |
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NaM(3) .2365 .9096 .2501 .95 .0203 .0245 .0182 .0183 -.0003 .0011 .0001 |
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CaM(3) .2365 .9096 .2501 .05 .0203 .0245 .0182 .0183 -.0003 .0011 .0001 |
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NaM(4) .2465 .6691 .0139 .55 .0239 .0503 .0111 .0103 .0010 .0052 -.0002 |
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CaM(4) .2465 .6691 .0139 .45 .0239 .0503 .0111 .0103 .0010 .0052 -.0002 |
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NaM(5) .2465 .6691 .4860 .51 .0251 .0508 .0130 .0118 -.0012 -.0035 .0003 |
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CaM(5) .2465 .6691 .4860 .49 .0251 .0508 .0130 .0118 -.0012 -.0035 .0003 |
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Na -.2638 .5875 .2502 .0251 .0107 .0138 .0507 -.0012 .0017 .0004 |
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P(1) -.2048 .5868 .7501 .0110 .0124 .0079 .0126 -.0016 .0012 .0002 |
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P(2) .2956 .9165 .7500 .0094 .0079 .0098 .0104 -.0002 .0007 -.0002 |
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F(1) .0038 .7371 .2498 .0220 .0073 .0204 .0383 -.0027 .0013 .0002 |
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F(2) -.4973 .7578 .2496 .0235 .0174 .0138 .0392 -.0028 .0015 -.0012 |
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O(1) -.4134 .9160 .7499 .0169 .0108 .0191 .0207 -.0013 -.0002 .0003 |
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O(2) .2011 .8563 .9262 .0220 .0330 .0172 .0160 -.0019 .0144 .0018 |
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O(3) .2007 .8563 .5738 .0227 .0355 .0169 .0159 -.0027 -.0131 -.0016 |
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O(4) .1995 .0348 .7502 .0215 .0223 .0094 .0328 .0032 .0002 .0000 |
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O(5) -.3035 .4690 .7503 .0232 .0225 .0086 .0384 -.0038 .0009 -.0009 |
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O(6) .0803 .5864 .7500 .0304 .0130 .0157 .0624 -.0011 .0005 -.0002 |
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O(7) -.295 .6475 .9240 .0633 .1165 .0140 .0594 -.0127 .0701 -.0120 |
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O(8) -.296 .6476 .5764 .0617 .1165 .0143 .0544 -.0129 -.00627 .0111 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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