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Mansfieldite |
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Harrison W T A |
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Acta Crystallographica C56 (2000) e421-e421 |
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Synthetic mansfieldite, AlAsO4*2H2O |
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Locality: synthetic |
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Sample: T = 298 K |
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_database_code_amcsd 0010322 |
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8.8218 9.8252 10.1163 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al .14889 .18020 .12793 .0076 .0088 .0066 .0074 -.0003 .0005 .0005 |
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As .03564 -.13830 .15010 .0060 .00708 .00490 .00611 .00004 .00034 .00017 |
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O1 .0117 .0316 .1429 .0093 .0100 .0046 .0140 -.0002 -.0002 -.0014 |
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O2 -.0029 -.2008 .3008 .0102 .0132 .0100 .0076 -.0019 .0005 .0031 |
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O3 .2175 -.1700 .1096 .0106 .0070 .0071 .0170 .0017 .0020 .0017 |
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O4 -.0835 -.2172 .0438 .0112 .0120 .0138 .0080 -.0061 -.0045 .0003 |
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Ow5 .2283 .1234 .2958 .0112 .0102 .0149 .0085 .0040 -.0014 -.0007 |
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Ow6 .3175 .0703 .0562 .0139 .0161 .0100 .0155 .0003 .0030 .0000 |
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H51 .190 .170 .354 .08 |
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H52 .309 .114 .301 .036 |
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H61 .347 .093 -.010 .033 |
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H62 .295 -.023 .053 .047 |
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MgSeO3*2H2O |
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Johnston M G, Harrison W T A |
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Acta Crystallographica E57 (2001) i24-i25 |
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Magnesium selenite dihydrate, MgSeO3*2H2O |
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_database_code_amcsd 0010352 |
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6.4818 8.7975 7.6367 90 98.7530 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .35091 .36063 .51565 .01057 .0122 .0084 .0113 .00013 .0024 .00108 |
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Se .10275 .651353 .33744 .00948 .01148 .00824 .00874 -.00001 .00159 -.00054 |
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O1 .1707 .82366 .26329 .0131 .0167 .0108 .0119 -.0003 .0029 .0033 |
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O2 -.0423 .69826 .49487 .0143 .0135 .0172 .0134 -.0017 .0054 -.0022 |
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O3 .32793 .59188 .46361 .0126 .0124 .0095 .0157 .0016 .0013 .0028 |
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O4 .4218 .14290 .5808 .0180 .0203 .0118 .0214 .0010 .0011 .0045 |
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O5 .3813 .43340 .79156 .0167 .0202 .0156 .0144 -.0013 .0028 .0025 |
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H1 .515 .143 .632 .057 |
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H2 .339 .094 .624 .045 |
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H3 .465 .496 .795 .025 |
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H4 .428 .364 .875 .018 |
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Ba2CoCl2(SeO3)2 |
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Johnston M G, Harrison W T A |
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Acta Crystallographica E58 (2002) i49-i51 |
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Barium cobalt chloride selenite, Ba2CoCl2(SeO3)2 |
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_database_code_amcsd 0010378 |
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6.7635 12.6454 5.3866 90 90 90 Pnnm |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .29903 .26908 .5 .01271 .0109 .0097 .0176 -.00136 0 0 |
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Co 0 0 .5 .0107 .0130 .0068 .0123 -.0017 0 0 |
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Se .25482 .07257 0 .0108 .0118 .0063 .0142 .0014 0 0 |
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O1 .1015 .1079 .2392 .0135 .0171 .0109 .0124 -.0005 .0040 .0013 |
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O2 .4136 .1752 0 .0193 .013 .020 .024 -.006 0 0 |
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Cl .3234 -.10316 .5 .0179 .0169 .0155 .0213 .0021 0 0 |
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MnTe2O5 |
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Johnston M G, Harrison W T A |
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Acta Crystallographica E58 (2002) i59-i61 |
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Manganese tellurite, beta-MnTe2O5 |
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_database_code_amcsd 0010379 |
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7.3114 10.9216 6.1711 90 90 90 Pbcn |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 .05618 .25 .00986 .0106 .0092 .0097 0 .00179 0 |
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Te .13033 .344431 .48324 .00899 .00758 .00798 .01142 -.00053 -.00007 -.00102 |
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O1 0 .4350 .25 .0179 .0191 .0115 .0232 0 -.0124 0 |
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O2 .1943 .21037 .3152 .0158 .0163 .0117 .0193 -.0020 .0020 -.0064 |
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O3 .3439 .43404 .4521 .0136 .0116 .0156 .0136 -.0069 -.0025 .0032 |
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Li2SeO4*H2O |
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Johnston M G, Harrison W T A |
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Acta Crystallographica E59 (2003) i25-i27 |
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Dilithium selenate hydrate, Li2SeO4*H2O |
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_database_code_amcsd 0010398 |
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5.5798 5.0284 8.4521 90 107.634 90 P2_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Li1 .3149 .601 .4982 .0194 .022 .015 .021 .004 .0064 .001 |
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Li2 .5618 .587 .8973 .0216 .023 .018 .023 .000 .006 .001 |
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Se1 .28578 .10066 .70808 .01246 .01582 .01037 .01104 .0002 .00386 -.0001 |
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O1 .3272 -.2227 .7109 .0200 .0323 .0108 .0156 -.0006 .0051 -.0010 |
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O2 .3942 .2293 .5666 .0198 .0277 .0177 .0184 .0049 .0138 .0033 |
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O3 .4447 .2206 .8887 .0188 .0235 .0163 .0129 -.0033 .0002 -.0004 |
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O4 -.0081 .1759 .6716 .0225 .0157 .0279 .0233 .0025 .0049 -.0050 |
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O5 .9058 .5620 .8993 .0427 .0325 .047 .057 -.0053 .0252 -.016 |
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H1 .9594 .4798 .8106 .09 |
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H2 .9966 .7186 .9389 .18 |
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Bearsite |
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Harrison W T A, Nenoff T M, Gier T E, Stucky G D |
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Inorganic Chemistry 32 (1993) 2437-2441 |
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Tetrahedral-atom 3-ring groupings in 1-dimensional inorganic chains: |
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Be2AsO4OH*4H2O and Na2ZnPO4OH*7H2O |
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Locality: synthetic |
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_database_code_amcsd 0012708 |
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7.2349 12.686 8.6548 90 98.439 90 P2_1/a |
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atom x y z Uiso |
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Be1 .6227 .1224 .3590 .0163 |
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Be2 .8508 .1265 .1107 .0170 |
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As .23796 .17406 .24214 .0121 |
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O1 .8251 .2545 .1070 .0172 |
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O2 .4017 .0923 .3342 .0159 |
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O3 .0697 .0928 .1546 .0157 |
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O4 .6568 .2488 .3741 .0174 |
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OH5 .7200 .0733 .2216 .0234 |
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Wat6 .7096 .0778 .5335 .0265 |
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Wat7 .7905 .0883 -.0731 .0233 |
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Wat8 .4158 .1502 .8331 .0355 |
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Wat9 .0307 .1810 .6445 .0337 |
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Na2ZnPO4OH*7H2O |
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Harrison W T A, Nenoff T M, Gier T E, Stucky G D |
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Inorganic Chemistry 32 (1993) 2437-2441 |
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Tetrahedral-atom 3-ring groupings in 1-dimensional inorganic chains: |
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Be2AsO4OH*4H2O and Na2ZnPO4OH*7H2O |
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_database_code_amcsd 0012709 |
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6.4212 21.612 8.6813 90 109.899 90 P2_1/a |
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atom x y z Uiso |
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Na1 .0339 .1927 .2686 .0324 |
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Na2 .0230 .0289 .1917 .0342 |
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Zn .49499 .74442 .36474 .0224 |
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P .6361 .85568 .1892 .0207 |
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O2 .4805 .8005 .1854 .0277 |
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O3 .3785 .6624 .2861 .0287 |
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O4 .5691 .9113 .2705 .0315 |
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O5 .6194 .8703 .0128 .0296 |
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OH1 .3101 .7627 .4975 .0231 |
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Wat6 .2538 .2386 .1150 .0312 |
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Wat7 .9450 .1244 .0297 .0377 |
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Wat8 .6827 .1396 .2882 .0372 |
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Wat9 .7909 .0190 .3545 .0350 |
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Watl0 .2716 .0102 .0434 .0346 |
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Wat11 .2712 .1049 .3844 .0380 |
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Wat12 .8185 .0650 .6633 .0340 |
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