American Mineralogist Crystal Structure Database

3 matching records for this search.

Newberyite
Download hom/newberyite.pdf
Sutor D J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=23&spage=418
Acta Crystallographica 23 (1967) 418-422
The crystal and molecular structure of newberyite, MgHPO4*3H2O
Locality: Skipton Caves, Victoria, Australia
_database_code_amcsd 0009313
10.215 10.681 10.014 90 90 90 Pbca
atom       x       y       z Biso
Mg    .29683  .24666  .08644 0.72
P    -.00897  .13254  .15364 0.67
O3   -.08849  .20017  .25682 1.52
O4   -.05097  .16132  .00892 1.30
O5    .14006  .15337  .16736 1.11
OH6  -.03371 -.01235  .17864 1.28
Wat7  .16684  .31363 -.06051 1.69
Wat8  .24894  .41417  .18918 1.61
Wat9  .35504  .09193 -.03328 2.16
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View JMOL 3-D Structure (permalink)
 
Newberyite
Download hom/newberyite.pdf
Abbona F, Boistelle R, Haser R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=35&spage=2514
Acta Crystallographica B35 (1979) 2514-2518
Hydrogen bonding in MgHPO4*3H2O (newberyite)
_database_code_amcsd 0009693
10.203 10.678 10.015 90 90 90 Pbca
atom       x      y      z
Mg    .29694 .24663 .08620
P    -.00899 .13287 .15372
O3    -.0884  .1996  .2578
O4    -.0514  .1617  .0098
O5     .1392  .1535  .1681
O6    -.0341 -.0128  .1783
O7     .1671  .3129 -.0614
O8     .2500  .4125  .1894
O9     .3539  .0924 -.0319
H1      .174   .310  -.161
H2      .080   .290  -.053
H3      .278   .485   .167
H4      .175   .429   .232
H5      .313   .088  -.097
H6      .351  -.004  -.004
H7     -.016  -.062   .098
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Newberyite
Download hom/newberyite.pdf
Bartl H, Catti M, Joswig W, Ferraris G
 
Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194
Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single
crystal neutron diffraction
Locality: synthetic
_database_code_amcsd 0015697
10.203 10.678 10.015 90 90 90 Pbca
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P    -.0091  .1328  .1536  .0061  .0097  .0089  .0001  .0006  .0001
Mg    .2972  .2468  .0862  .0059  .0101  .0083 -.0004 -.0002  .0016
O1   -.0881  .1995  .2575  .0142  .0184  .0135  .0026  .0044 -.0046
O2   -.0517  .1615  .0100  .0108  .0168  .0094  .0038 -.0011 -.0008
O3    .1386  .1533  .1678  .0067  .0172  .0117 -.0028 -.0014  .0026
O4   -.0337 -.0129  .1781  .0153  .0105  .0177 -.0016  .0057  .0000
Ow1   .1670  .3131 -.0616  .0130  .0310  .0142 -.0036 -.0033  .0061
Ow2   .2495  .4131  .1895  .0160  .0128  .0237  .0002  .0067 -.0025
Ow3   .3540  .0926 -.0327  .0350  .0151  .0195 -.0003  .0043 -.0040
H1    .1779  .3193 -.1573  .0407  .0371  .0215 -.0018  .0010  .0024
H2    .0799  .2788 -.0497  .0199  .0578  .0404 -.0097 -.0033  .0079
H3    .2913  .4935  .1766  .0293  .0234  .0343 -.0052  .0038 -.0002
H4    .1663  .4306  .2310  .0227  .0290  .0362  .0027  .0085 -.0020
H5    .3522  .1069 -.1252  .0769  .0425  .0290  .0042  .0052 -.0038
H6    .3461  .0042 -.0203  .0645  .0248  .0487 -.0010  .0031  .0021
H7   -.0026 -.0700  .1052  .0262  .0190  .0289 -.0010  .0045 -.0011
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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Total number of retrieved datasets: 3
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