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Minium |
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Dinnebier R E, Carlson S, Hanfland M, Jansen M |
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American Mineralogist 88 (2003) 996-1002 |
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Bulk modulus and high-pressure crystal structures of minium, Pb3O4, |
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determined by X-ray powder diffraction |
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Sample: Phase III of Pb3O4 at 13.3 GPa |
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_database_code_amcsd 0003132 |
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9.3812 6.4610 3.3168 90 90 90 Pbam |
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atom x y z Uiso |
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Pb1 .67564 .94970 .5 .014 |
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Pb2 .5 .5 0 .017 |
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O1 .3132 .3014 0 .042 |
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O2 .5841 .3108 .5 .042 |
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Sb2O5 |
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Jansen M |
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Acta Crystallographica B35 (1979) 539-542 |
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Die kristallstruktur von antimon(V)-oxid |
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_database_code_amcsd 0009662 |
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12.646 4.7820 5.4247 90 103.91 90 C2/c |
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atom x y z Biso |
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Sb .13784 .24090 .27977 .553 |
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O1 .2971 .0799 .3752 .73 |
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O2 .3971 .4147 .0510 .76 |
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O3 0 .4194 .25 .75 |
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Delafossite |
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Kohler B U, Jansen M |
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Zeitschrift fur Kristallographie 165 (1983) 313-314 |
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Synthesis and crystal structure of 2H-CuAlO2 |
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Locality: synthetic |
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_database_code_amcsd 0010862 |
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2.858 2.858 11.293 90 90 120 P6_3/mmc |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu 1/3 2/3 .25 .020 .020 .0004 .010 0 0 |
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Al 0 0 0 .004 .004 .0004 .002 0 0 |
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O 1/3 2/3 .0859 .006 .006 .0006 .003 0 0 |
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As2O5 |
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Jansen M |
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Angewandte Chemie 89 (1977) 326-327 |
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Kristallstruktur von As2O5 |
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_database_code_amcsd 0011989 |
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8.646 8.450 4.626 90 90 90 P2_12_12_1 |
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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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As1 .1515 .4025 .1284 .0167 .0185 .0163 -.0007 .0009 -.0003 |
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As2 .5336 .7826 .1340 .0172 .0181 .0167 -.0003 .0005 .0004 |
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O1 .2903 .4334 .8451 .0116 .0066 .0382 .0047 .0166 .0134 |
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O2 .4953 .1439 .6171 .0150 .0085 .0236 -.0013 -.0073 .0096 |
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O3 .5824 .2655 .0817 .0158 .0116 .0130 -.0004 .0103 .0018 |
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O4 .4990 .4757 .4612 .0141 .0041 .0103 .0042 .0000 -.0041 |
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O5 .2757 .2561 .3000 .0092 .0132 .0032 .0003 -.0003 .0016 |
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Na O3 |
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Klein W, Armbruster K, Jansen M |
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Chemical Communications 1998 (1998) 707-708 |
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Synthesis and crystal structure determination of sodium ozonide |
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_cod_database_code 1008882 |
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_database_code_amcsd 0016749 |
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3.5070 5.7703 5.2701 90 90 90 Im2m |
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atom x y z |
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Na1 0 .5074 0 |
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O1 0 .0106 0 |
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O2 0 .8811 .2139 |
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K6HgS4 |
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Sommer H, Hoppe R, Jansen M |
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Die Naturwissenschaften 63 (1976) 194-195 |
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Das erste thiomercurat(II) mit inselstruktur: K6(HgS4) |
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_database_code_amcsd 0012433 |
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9.98 9.98 7.64 90 90 120 P6_3mc |
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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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K1 .147 .294 .797 .0484 .0484 .0484 .0487 0 0 |
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K2 .528 .056 .625 .0296 .0296 .0296 .0066 0 0 |
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Hg 1/3 2/3 .501 .0176 .0176 .0176 .0088 0 0 |
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S1 1/3 2/3 .833 .0106 .0106 .0107 .0053 0 0 |
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S2 .809 .618 .896 .0154 .0154 .0154 .0072 0 0 |
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Bi4O7 |
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Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M |
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Journal of Solid State Chemistry 163 (2002) 332-339 |
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The crystal structures of the binary valence compound Bi3BiO7 and isotypic |
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Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction |
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_database_code_amcsd 0014020 |
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6.7253 6.9950 7.7961 72.566 88.842 76.925 P-1 |
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atom x y z Uiso |
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Bi1+3 .7293 .4850 .6253 .013 |
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Bi2+3 .2615 .4930 -.1213 .010 |
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Bi3+5 0 0 0 .007 |
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Bi4+3 .4848 .0042 .2569 .013 |
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Bi5+5 0 0 .5 .010 |
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O1 .108 .684 .040 .013 |
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O2 .891 .321 .364 .010 |
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O3 .105 -.087 .274 .008 |
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O4 .525 .657 .372 .000 |
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O5 .287 .070 .521 .017 |
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O6 .285 .040 -.057 .014 |
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O7 .472 .365 .195 .008 |
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Bi3SbO7 |
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Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M |
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Journal of Solid State Chemistry 163 (2002) 332-339 |
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The crystal structures of the binary valence compound Bi3BiO7 and isotypic |
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Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction |
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_database_code_amcsd 0014021 |
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6.6044 7.0146 7.6048 73.388 89.225 76.190 P-1 |
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atom x y z Uiso |
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Bi1 .7397 .4612 .6320 .014 |
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Bi2 .2618 .4980 -.1240 .013 |
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Sb3 0 0 0 .001 |
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Bi4 .4899 .0075 .2543 .013 |
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Sb5 0 0 .5 .014 |
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O1 .120 .704 .036 .014 |
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O2 .887 .295 .382 .007 |
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O3 .089 -.065 .269 .008 |
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O4 .527 .661 .365 .000 |
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O5 .271 .052 .524 .014 |
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O6 .274 .047 -.058 .011 |
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O7 .469 .374 .187 .009 |
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As2O5 |
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Jansen M |
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Zeitschrift fur Anorganische und Allgemeine Chemie 441 (1978) 5-12 |
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Die kristallstruktur von As2O5, eine neue raumnetzstruktur |
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_database_code_amcsd 0015783 |
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8.646 8.449 4.626 90 90 90 P2_12_12_1 |
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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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As1 .1516 .4024 .1280 .0167 .0185 .0163 -.0007 .0009 -.0003 |
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As2 .5338 .7827 .1338 .0172 .0181 .0167 -.0003 .0005 .0004 |
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O1 .2900 .4349 .8447 .0116 .0066 .0382 .0047 .0166 .0134 |
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O2 .4965 .1426 .6115 .0150 .0085 .0236 -.0013 -.0073 .0096 |
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O3 .5818 .2668 .0830 .0158 .0116 .0130 -.0004 .0103 .0018 |
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O4 .4987 .4737 .4613 .0141 .0041 .0103 .0042 .0000 -.0041 |
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O5 .2754 .2555 .3024 .0092 .0132 .0032 .0003 -.0003 .0016 |
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Nahpoite |
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Wiench D M, Jansen M |
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Zeitschrift fur Anorganische und Allgemeine Chemie 501 (1983) 95-101 |
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Kristallstruktur von wasserfreiem Na2HPO4 |
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_database_code_amcsd 0015788 |
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5.451 6.847 5.473 90 116.34 90 P2_1/m |
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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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Na1 0 0 0 .0262 .0095 .0148 .0096 .0114 .0114 |
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Na2 .3876 .25 .7757 .0335 .0299 .0406 0 .0194 0 |
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H .6496 .4612 .1081 .5 .0295 |
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P .6623 .25 .3822 .0111 .0056 .0077 0 .0046 0 |
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O1 .3525 .25 .2144 .0228 .0105 .0288 0 -.0031 0 |
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O2 .7701 .25 .6875 .0227 .0070 .0100 0 .0039 0 |
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O3 .7842 .4337 .3001 .0300 .0138 .0191 -.0006 .0132 .0081 |
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SbAsO5 |
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Jansen M, Begemann B, Geb J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 610 (1992) 139-144 |
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Mischkristallbildung in den systemen As2O5/SbAsO5 und As2O5/AsPO5 bestimmung |
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der spontanen deformationen und verfeinerung der kristallstrukturen der |
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ternaren randphasen |
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_database_code_amcsd 0015796 |
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9.1607 8.7524 4.9035 90 90 90 P2_12_12_1 |
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atom x y z Uiso |
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Sb .1466 .4024 .131 .006 |
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As .5375 .778 .143 .013 |
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O1 .266 .427 .84 .01 |
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O2 .500 .141 .555 .02 |
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O3 .554 .268 .062 .02 |
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O4 .500 .451 .471 .02 |
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O5 .284 .249 .298 .01 |
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AsPO5 |
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Jansen M, Begemann B, Geb J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 610 (1992) 139-144 |
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Mischkristallbildung in den Systemen As2O5/SbAsO5 und As2O5/AsPO5: bestimmung |
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der spontanen deformationen und verfeinerung der kristallstrukturen der |
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ternaren randphasen |
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_database_code_amcsd 0015797 |
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8.417 8.171 4.536 90 90 90 P2_12_12_1 |
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atom x y z Uiso |
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As .152 .400 .127 .009 |
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P .531 .781 .123 .013 |
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O1 .293 .432 .838 .021 |
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O2 .496 .154 .610 .023 |
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O3 .571 .267 .085 .025 |
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O4 .496 .457 .450 .023 |
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O5 .285 .248 .288 .024 |
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As2O5 |
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Jansen M |
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Zeitschrift fur Naturforschung B34 (1979) 10-13 |
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On a new modification of As2O5 |
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Note: Sample at T = 310 C |
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_database_code_amcsd 0015834 |
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8.572 8.572 4.636 90 90 90 P4_12_12 |
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atom x y z |
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As1 .4020 .4020 0 |
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As2 .7831 .7831 0 |
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O1 .0534 .0534 0 |
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O2 .2399 .3443 .2323 |
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O3 .2465 .0250 .4144 |
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H15 Li N5 O3 |
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Klein W, Jansen M |
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Zeitschrift fur Naturforschung B54 (1999) 1345-1349 |
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Darstellung und Kristallstruktur von LithiumozonidAmmoniakat (1/5)(LiO3)5(NH3) |
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_cod_database_code 1009028 |
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_database_code_amcsd 0016890 |
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12.319 6.374 11.048 90 90 90 Pc2_1n |
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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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O1 .0878 .6339 .9973 .0381 .0374 .046 .0079 .0010 -.0095 |
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O2 .0145 .7502 .0347 .048 .107 .146 .005 .004 -.093 |
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O3 .0161 .9038 .1000 .069 .0319 .060 .0053 .029 -.001 |
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Li1 -.2076 .3671 .8687 .026 .029 .028 .002 -.003 -.001 |
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N1 -.1982 .6914 .8663 .034 .032 .039 -.0002 -.005 .001 |
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H1 -.2494 .7510 .8938 |
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H2 -.1878 .7493 .7943 |
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H3 -.1577 .7400 .9017 |
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N2 -.2862 .2914 .0269 .0227 .034 .0267 -.0020 -.0003 .0001 |
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H4 -.2337 .2896 .0759 |
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H5 -.3187 .1705 .0320 |
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H6 -.3416 .3711 .0447 |
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N3 -.2731 .2645 .7079 .0240 .035 .0292 .0003 -.0002 -.004 |
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H7 -.2157 .2655 .6390 |
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H8 -.3140 .3197 .6764 |
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H9 -.2927 .1337 .7025 |
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N4 -.0511 .2474 .8787 .0267 .035 .028 .0000 .0013 .001 |
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H10 -.0305 .2195 .8084 |
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H11 -.0368 .1477 .9141 |
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H12 -.0031 .3383 .8914 |
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N5 -.0746 .3220 .2058 .030 .046 .036 .007 -.002 -.011 |
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H13 -.0569 .2021 .1782 |
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H14 -.0601 .3240 .2905 |
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H15 -.0313 .3928 .1768 |
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Schafarzikite |
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M |
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Journal of Physics: Condensed Matter 18 (2006) S1021-S1037 |
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Advances in data reduction of high-pressure X-ray powder diffraction data from |
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two-dimensional detectors: a case study of schafarzikite (FeSb2O4) |
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Note: P = 0.5 GPa |
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_database_code_amcsd 0018888 |
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8.5758 8.5758 5.8983 90 90 90 P4_2/mbc |
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atom x y z Uiso |
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Fe 0 .5 .25 .018 |
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Sb .175 .164 0 .004 |
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O1 .676 .176 .25 .096 |
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O2 .099 .651 0 .001 |
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Schafarzikite |
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M |
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Journal of Physics: Condensed Matter 18 (2006) S1021-S1037 |
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Advances in data reduction of high-pressure X-ray powder diffraction data from |
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two-dimensional detectors: a case study of schafarzikite (FeSb2O4) |
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Note: P = 4.2 GPa, this is denoted as Phase II |
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_database_code_amcsd 0018889 |
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5.7792 8.3134 8.4545 90 91.879 90 P2_1/c |
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atom x y z Uiso |
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Fe .224 .0000 .496 .003 |
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Sb1 -.010 .172 .158 .022 |
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Sb2 .498 .842 .181 .050 |
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O1 .223 .697 .163 .03 |
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O2 .269 .333 .804 .06 |
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O3 .017 .094 .680 .06 |
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O4 .500 .352 .088 .06 |
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|
| |
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Schafarzikite |
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M |
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Journal of Physics: Condensed Matter 18 (2006) S1021-S1037 |
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Advances in data reduction of high-pressure X-ray powder diffraction data from |
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two-dimensional detectors: a case study of schafarzikite (FeSb2O4) |
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Note: P = 10.5 GPa, this is denoted as Phase III |
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_database_code_amcsd 0018890 |
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7.8498 7.8498 5.7452 90 90 90 P4_2/m |
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atom x y z Uiso |
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Fe 0 .5 .222 .007 |
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Sb1 -.164 .154 0 .016 |
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Sb2 .328 .653 0 .028 |
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O1 .681 .132 .220 .001 |
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O2 .113 .636 0 .001 |
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O3 .483 .246 0 .001 |
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|
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|
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