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Struvite-K |
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Mathew M, Schroeder L W |
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Acta Crystallographica B35 (1979) 11-13 |
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Crystal structure of a struvite analogue, MgKPO4*6H2O |
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Locality: synthetic |
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_database_code_amcsd 0009654 |
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6.873 6.160 11.087 90 90 90 Pmn2_1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K 0 .3681 0 .064 .048 .050 0 0 .010 |
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Mg 0 .3830 .6487 .023 .016 .020 0 0 -.004 |
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P 0 -.0069 .2744 .020 .015 .019 0 0 -.002 |
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O1 0 -.0186 .1363 .031 .030 .013 0 0 -.003 |
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O2 0 -.2386 .3285 .032 .012 .029 0 0 .009 |
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O3 .1827 .1120 .3181 .020 .021 .027 -.003 .003 -.005 |
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O4 .5 .3124 .0631 .108 .010 .028 0 0 -.013 |
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O5 .5 .9144 .2404 .023 .031 .085 0 0 -.030 |
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O6 .2223 .2737 .5382 .032 .047 .014 .009 -.002 -.006 |
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O7 .2912 .5105 .2656 .040 .020 .051 .000 .018 .008 |
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H1 0 .717 .503 3.0 |
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H2 .5 .197 .084 3.0 |
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H3 .382 -.013 .255 3.0 |
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H4 .185 .228 .462 3.0 |
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H5 .198 .802 .088 3.0 |
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H6 .246 .408 .266 3.0 |
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H7 .199 .593 .273 3.0 |
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Whitlockite |
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Schroeder L W, Dickens B, Brown W E |
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Journal of Solid State Chemistry 22 (1977) 253-262 |
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Crystallographic studies of the role of Mg as a stabilizing impurity in |
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beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2 |
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Locality: synthetic |
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Sample: x = 0.11 Mg |
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Note: changed sign of O3(y) to match bond distances |
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_database_code_amcsd 0013351 |
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10.401 10.401 37.316 90 90 120 R3c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 -.2749 -.1423 .1666 .0084 .0084 .0093 -.0012 -.0001 .0046 |
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Ca2 -.3833 -.1772 -.0339 .0094 .0076 .0086 -.0002 -.0016 .0037 |
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Ca3 -.2737 -.1483 .0604 .0407 .0171 .0134 -.0076 -.0098 .0210 |
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CaM4 0 0 -.0804 .305 .0117 .0117 .0186 0 0 .0059 |
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MgM4 0 0 -.0804 .195 .0117 .0117 .0186 0 0 .0059 |
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CaM5 0 0 -.2653 .810 .0168 .0168 .0101 0 0 .0084 |
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MgM5 0 0 -.2653 .190 .0168 .0168 .0101 0 0 .0084 |
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P1 0 0 0 .0069 .0069 .0199 0 0 .0035 |
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P2 -.3124 -.1379 -.1312 .0104 .0113 .0088 .0012 .0015 .0074 |
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P3 -.3457 -.1529 -.2334 .0063 .0070 .0067 .0003 -.0004 .0030 |
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O1 -.2673 -.0863 -.0922 .0481 .0378 .0081 .0011 .0014 .0319 |
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O2 -.2383 -.2240 -.1445 .0368 .0362 .0150 .0064 .0080 .0324 |
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O3 -.2745 .0038 -.1525 .0107 .0094 .0085 .0008 .0010 .0030 |
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O4 -.4817 -.2394 -.1356 .0138 .0075 .0415 .0014 .0019 .0038 |
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O5 -.3997 -.0468 -.2211 .0139 .0184 .0102 -.0030 -.0022 .0120 |
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O6 -.4227 -.3038 -.2146 .0207 .0106 .0137 .0051 .0032 .0029 |
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O7 -.1787 -.0786 -.2251 .0070 .0097 .0242 -.0030 -.0039 .0042 |
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O8 -.3748 -.1785 -.2736 .0255 .0201 .0069 -.0009 -.0006 .0155 |
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O9 .0061 -.1363 -.0128 .0179 .0104 .0512 .0000 .0149 .0083 |
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O10 0 0 .0407 .0286 .0286 .020 0 0 .0143 |
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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
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| |
|
Whitlockite |
|
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 |
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Locality: synthetic |
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Sample: x = 0.29 Mg |
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_database_code_amcsd 0013352 |
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10.337 10.337 37.068 90 90 120 R3c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 -.2730 -.1420 .1665 .0075 .0076 .0070 -.0011 -.0003 .0041 |
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Ca2 -.3840 -.1769 -.0348 .0087 .0066 .0075 -.0005 -.0024 .0034 |
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Ca3 -.2738 -.1480 .0595 .0307 .0149 .0140 -.0079 -.0103 .0174 |
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CaM4 0 0 -.0780 .5 .0127 .0127 .0134 0 0 .0064 |
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MgM5 0 0 -.2652 .0042 .0042 .0044 0 0 .0021 |
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P1 0 0 0 .0056 .0056 .0120 0 0 .0028 |
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P2 -.3133 -.1389 -.1310 .0073 .0075 .0059 .0008 .0009 .0046 |
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P3 -.3439 -.1514 -.2347 .0048 .0059 .0055 .0002 .0001 .0024 |
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O1 -.2606 -.0820 -.0924 .0289 .0215 .0069 -.0008 -.0017 .0162 |
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O2 -.2430 -.2287 -.1450 .0206 .0201 .0137 .0036 .0058 .0169 |
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O3 -.2766 -.0002 -.1537 .0081 .0071 .0075 .0017 .0004 .0025 |
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O4 -.4857 -.2404 -.1333 .0089 .0074 .0150 .0015 .0045 .0034 |
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O5 -.3964 -.0434 -.2222 .0107 .0153 .0100 -.0034 -.0019 .0095 |
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O6 -.4200 -.3004 -.2145 .0127 .0090 .0114 .0041 .0020 .0013 |
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O7 -.1741 -.0767 -.2279 .0048 .0084 .0085 -.0003 -.0002 .0033 |
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O8 -.3789 -.1821 -.2748 .0112 .0117 .0058 -.0012 -.0015 .0056 |
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O9 .0047 -.1378 -.0135 .0145 .0082 .0371 -.0003 .0102 .0068 |
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O10 0 0 .0414 .0131 .0131 .0141 0 0 .0066 |
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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
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