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Newberyite |
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Sutor D J |
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Acta Crystallographica 23 (1967) 418-422 |
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The crystal and molecular structure of newberyite, MgHPO4*3H2O |
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Locality: Skipton Caves, Victoria, Australia |
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_database_code_amcsd 0009313 |
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10.215 10.681 10.014 90 90 90 Pbca |
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atom x y z Biso |
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Mg .29683 .24666 .08644 0.72 |
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P -.00897 .13254 .15364 0.67 |
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O3 -.08849 .20017 .25682 1.52 |
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O4 -.05097 .16132 .00892 1.30 |
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O5 .14006 .15337 .16736 1.11 |
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OH6 -.03371 -.01235 .17864 1.28 |
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Wat7 .16684 .31363 -.06051 1.69 |
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Wat8 .24894 .41417 .18918 1.61 |
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Wat9 .35504 .09193 -.03328 2.16 |
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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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Newberyite |
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Abbona F, Boistelle R, Haser R |
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Acta Crystallographica B35 (1979) 2514-2518 |
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Hydrogen bonding in MgHPO4*3H2O (newberyite) |
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_database_code_amcsd 0009693 |
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10.203 10.678 10.015 90 90 90 Pbca |
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atom x y z |
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Mg .29694 .24663 .08620 |
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P -.00899 .13287 .15372 |
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O3 -.0884 .1996 .2578 |
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O4 -.0514 .1617 .0098 |
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O5 .1392 .1535 .1681 |
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O6 -.0341 -.0128 .1783 |
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O7 .1671 .3129 -.0614 |
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O8 .2500 .4125 .1894 |
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O9 .3539 .0924 -.0319 |
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H1 .174 .310 -.161 |
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H2 .080 .290 -.053 |
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H3 .278 .485 .167 |
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H4 .175 .429 .232 |
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H5 .313 .088 -.097 |
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H6 .351 -.004 -.004 |
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H7 -.016 -.062 .098 |
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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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Newberyite |
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Bartl H, Catti M, Joswig W, Ferraris G |
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Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194 |
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Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single |
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crystal neutron diffraction |
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Locality: synthetic |
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_database_code_amcsd 0015697 |
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10.203 10.678 10.015 90 90 90 Pbca |
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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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P -.0091 .1328 .1536 .0061 .0097 .0089 .0001 .0006 .0001 |
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Mg .2972 .2468 .0862 .0059 .0101 .0083 -.0004 -.0002 .0016 |
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O1 -.0881 .1995 .2575 .0142 .0184 .0135 .0026 .0044 -.0046 |
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O2 -.0517 .1615 .0100 .0108 .0168 .0094 .0038 -.0011 -.0008 |
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O3 .1386 .1533 .1678 .0067 .0172 .0117 -.0028 -.0014 .0026 |
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O4 -.0337 -.0129 .1781 .0153 .0105 .0177 -.0016 .0057 .0000 |
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Ow1 .1670 .3131 -.0616 .0130 .0310 .0142 -.0036 -.0033 .0061 |
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Ow2 .2495 .4131 .1895 .0160 .0128 .0237 .0002 .0067 -.0025 |
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Ow3 .3540 .0926 -.0327 .0350 .0151 .0195 -.0003 .0043 -.0040 |
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H1 .1779 .3193 -.1573 .0407 .0371 .0215 -.0018 .0010 .0024 |
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H2 .0799 .2788 -.0497 .0199 .0578 .0404 -.0097 -.0033 .0079 |
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H3 .2913 .4935 .1766 .0293 .0234 .0343 -.0052 .0038 -.0002 |
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H4 .1663 .4306 .2310 .0227 .0290 .0362 .0027 .0085 -.0020 |
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H5 .3522 .1069 -.1252 .0769 .0425 .0290 .0042 .0052 -.0038 |
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H6 .3461 .0042 -.0203 .0645 .0248 .0487 -.0010 .0031 .0021 |
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H7 -.0026 -.0700 .1052 .0262 .0190 .0289 -.0010 .0045 -.0011 |
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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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