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