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Ulexite |
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Ghose S, Wan C, Clark J R |
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American Mineralogist 63 (1978) 160-171 |
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Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion |
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configuration, hydrogen bonding, and fiber optics |
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_database_code_amcsd 0000611 |
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8.816 12.870 6.678 90.36 109.05 104.98 P-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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Ca .1422 .0256 .3042 .0115 .0103 .0125 .0020 .00170 -.0003 |
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Na .4774 .5015 .2438 .0316 .0235 .0266 .0100 .00960 .0012 |
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B1 .0506 .2002 .6685 .0120 .0120 .0150 .0056 .00160 .0009 |
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B2 .3464 .2700 .8995 .0130 .0130 .0130 .0040 .00270 .0007 |
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B3 -.1891 .2240 .7821 .0150 .0150 .0160 .0070 .00400 -.0009 |
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B4 .2344 .0737 .7834 .0130 .0110 .0150 .0050 .00370 .0021 |
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B5 -.1737 .2697 .4276 .0150 .0150 .0130 .0060 .00210 -.0005 |
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O1 .1985 .2890 .7929 .0123 .0107 .0219 .0043 -.0005 -.0012 |
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O2 .1024 .1066 .6208 .0111 .0121 .0118 .0057 .00110 -.0008 |
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O3 -.0289 .2424 .4664 .0138 .0180 .0141 .0087 .00390 .0044 |
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O4 -.0650 .1677 .7840 .0147 .0152 .0146 .0082 .00640 .0030 |
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O5 .3701 .1692 .9112 .0123 .0114 .0170 .0036 .00250 .0007 |
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O6 -.2591 .2602 .5667 .0160 .0280 .0122 .0134 .00310 .0011 |
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Oh1 .2992 .0085 .6683 .0158 .0195 .0194 .0100 .00500 -.0008 |
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Oh2 -.1132 .3228 .9369 .0227 .0131 .0152 .0074 .00230 -.0009 |
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Oh3 .1580 .0068 .9265 .0153 .0126 .0175 .0059 .00370 .0028 |
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Oh4 -.3183 .1469 .8361 .0200 .0163 .0390 .0046 .01670 -.0002 |
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Oh5 .4776 .3597 .0025 .0136 .0124 .0211 .0033 -.0017 -.0004 |
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Oh6 -.2383 .3130 .2405 .0240 .0350 .0128 .0202 .00520 .0056 |
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OW1 .1462 .2106 .2240 .0205 .0220 .0196 .0105 .00640 .0031 |
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OW2 .4293 .1021 .3302 .0180 .0290 .0260 .0001 .00070 .0018 |
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OW3 .4707 .3586 .4870 .0240 .0220 .0310 .0079 .00670 -.0028 |
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OW4 .1925 .4794 .1850 .0280 .0220 .0340 .0040 .00100 .0000 |
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OW5 .2252 .4765 .6107 .0400 .0170 .0410 .0080 .01300 .0054 |
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H1 .397 .022 .698 .025 |
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H2 -.134 .373 .878 .03 |
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H3 .193 -.045 .975 .029 |
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H4 -.379 .169 .872 .03 |
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H5 .555 .342 .078 .04 |
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H6 -.189 .313 .147 .04 |
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H7 .086 .230 .285 .024 |
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H8 .092 .218 .088 .09 |
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H9 .439 .127 .229 .07 |
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H10 .513 .134 .418 .04 |
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H11 .392 .316 .421 .04 |
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H12 .555 .335 .513 .04 |
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H13 .120 .431 .113 .06 |
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H14 .192 .473 .294 .03 |
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H15 .202 .422 .664 .05 |
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H16 .191 .521 .662 .05 |
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View JMOL 3-D Structure (permalink) |
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