American Mineralogist Crystal Structure Database

5 matching records for this search.

SrNi3(P2O7)2
 
Bolte M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=1600-5368&volume=57&spage=30
Acta Crystallographica E57 (2001) i30-i31
SrNi3(P2O7)2
_database_code_amcsd 0010355
7.4116 7.6542 9.4486 90 112.194 90 P2_1/c
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3) U(2,3)
Sr       .5      0      0 .01074 .01043 .01129 .01150 -.00001 .00528 .00012
Ni1  .18424 .62596 .02578 .00958 .00949 .00950 .01023  .00014 .00425 .00016
Ni2       0      0      0 .00934 .00950 .00890 .01007  .00003 .00420 .00001
P1   .60256 .44098 .20097 .00920 .00881 .00958 .00973 -.00004 .00408 .00005
P2   .88811 .70400 .19372 .00911 .00937 .00872 .00969 -.00011 .00413 .00005
O1   .39757 .47873 .19242  .0113  .0095  .0126  .0128   .0006  .0051  .0010
O2   .62427 .31912 .08281 .01178  .0124  .0120  .0119  -.0005  .0055 -.0019
O3   .73161 .38239 .36484 .01116  .0108  .0118  .0101   .0001  .0031  .0006
O4   .67992 .62943 .17742  .0112  .0092  .0106  .0138  -.0014  .0046  .0005
O5   .97336 .57480 .11291 .01094  .0118  .0103  .0120   .0001  .0059 -.0009
O6   .99820 .71065 .36620 .01111  .0125  .0103  .0098  -.0007  .0033 -.0004
O7   .84443 .87709 .11085  .0112  .0116  .0104  .0125   .0004  .0055  .0013
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Co2P2O7
 
Bali B E, Bolte M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=1600-5368&volume=58&spage=32
Acta Crystallographica E58 (2002) i32-i33
Rerefinement of cobalt diphosphate against new intensity data
_database_code_amcsd 0010375
7.0022 8.3634 9.0114 90 113.600 90 P2_1/c
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Co1  .23247 .92882 .10884 .00799 .00769 .00809 .00812  .00033 .00307  .00007
Co2  .69933 .44157 .82475 .00860 .00846 .00823 .00975 -.00018 .00431  .00030
P1   .94042 .76797 .75824 .00746 .00673 .00807 .00767 -.00038 .00298 -.00058
P2   .53170 .77429 .46771 .00713 .00668 .00790 .00660 -.00011 .00244 -.00014
O1   .74908 .82989 .60005  .0110  .0080  .0128  .0092   .0003  .0004  -.0007
O2   .37848 .76488 .54938  .0096  .0098  .0102  .0102  -.0013  .0054  -.0008
O3   .11902 .75915 .70267  .0093  .0083  .0101  .0102  -.0003  .0044  -.0001
O4   .97662 .90145 .88165  .0095  .0097  .0103  .0083   .0010  .0034  -.0016
O5   .88706 .61064 .81112  .0126  .0137  .0099  .0166  -.0018  .0085  -.0004
O6   .48086 .90934 .34431  .0092  .0096  .0091  .0083  -.0007  .0031   .0013
O7   .55344 .61280 .39749  .0097  .0100  .0090  .0095   .0008  .0032  -.0012
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LiCl*H2O
 
Lerner H W, Bolte M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=1600-5368&volume=59&spage=20
Acta Crystallographica E59 (2003) i20-i21
An orthorhombic modification of lithium chloride monohydrate
_database_code_amcsd 0010397
7.6259 7.7107 7.6592 90 90 90 Cmcm
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Li1      .5      0      0  .0270  .0357  .0168  .0284      0      0 -.0040
Li2      .5  .3138    .25  .0308  .0454  .0332  .0138      0      0      0
Cl   .26205 .02380    .25 .01605 .01580  .0200 .01235 .00075      0      0
O         0 .23543 .00561  .0159  .0156  .0205  .0117      0      0  .0022
H     .0868  .1994  .0598   .040
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NH4Cr(SO4)2*12H2O
 
Rempfer N, Lerner H W, Bolte M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=1600-5368&volume=60&spage=80
Acta Crystallographica E60 (2004) i80-i81
The ammonium chromium(III) alum NH4Cr(SO4)2*12H2O
_database_code_amcsd 0010434
12.2491 12.2491 12.2491 90 90 90 Pa3
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
N         0     .5     .5      .0323  .0323  .0323  .0323  -.0160   .0160  -.0160
H1     .012   .544   .553 2/3   .039
Cr       .5     .5     .5     .00994 .00994 .00994 .00994 -.00036 -.00036 -.00036
S    .80864 .69136 .30864     .01273 .01273 .01273 .01273 -.00183  .00183 -.00183
O1   .81058 .73618 .41998      .0252  .0219  .0348  .0190  -.0111   .0042  -.0126
O2   .73931 .76069 .23931      .0340  .0340  .0340  .0340   .0085  -.0085   .0085
O3   .48764 .51483 .34114      .0148  .0197  .0134  .0114   .0013  -.0016  -.0003
H3A   .4708  .5712  .3131       .035
H3B   .4803  .4626  .2983       .036
O4   .04676 .63817 .69723      .0220  .0205  .0188  .0266   .0038   .0060   .0058
H4A   .0075  .6829  .7082       .026
H4B    .104  .6663  .7085       .039
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NH4FeIIH(SO4)2*2H2O
 
Heinicke F, Lerner H W, Bolte M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=1600-5368&volume=60&spage=84
Acta Crystallographica E60 (2004) i84-i85
NH4FeIIH(SO4)2*2H2O
_database_code_amcsd 0010435
4.5955 5.8420 8.3811 103.678 98.069 95.638 P-1
atom       x       y       z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3) U(2,3)
N1         0       0     -.5      .0170  .0214  .0133  .0139  -.0001 -.0025  .0034
H1A    -.062   -.145   -.572 .50   .026
H1B    -.121    .113   -.504 .50   .038
H1C    -.150   -.068   -.460 .50   .025
H1D    -.097    .030   -.593 .50   .031
Fe         0       0       0     .01102 .01036 .01036 .01227  .00139 .00108 .00323
S    -.60037 -.31653 -.23937     .01068 .01309 .00969 .00858 -.00021 .00203 .00158
O1    -.4994  -.3020 -.40179      .0200  .0311  .0155  .0123  -.0046  .0117 -.0001
O2    -.3409 -.28480 -.10850      .0154  .0121  .0144  .0195   .0012 -.0003  .0058
O3    -.7726 -.54790 -.26264      .0171  .0216  .0125  .0153  -.0044  .0061  .0005
O4    -.7750 -.11876 -.20058      .0142  .0135  .0159  .0156   .0052  .0041  .0065
O5     .1993  -.2180  .14161      .0145  .0122  .0139  .0204   .0032  .0047  .0087
H5A     .111   -.311    .160       .025
H5B     .344   -.270    .126       .029
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Total number of retrieved datasets: 5
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