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Ziesite |
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Hughes J M, Brown M A |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1989 (1989) 41-47 |
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The crystal structure of ziesite, beta-Cu2V2O7, a thortveitite-type |
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structure with a non-linear X-O-X inter-tetrahedral bond |
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Locality: synthetic |
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_database_code_amcsd 0014835 |
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7.6890 8.0289 10.1065 90 110.252 90 C2/c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu .30976 .07364 .51407 .862 .00710 .00230 .00180 .0013 .00393 .00025 |
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V .22457 -.22252 .28724 .71 .0048 .00261 .00144 -.0010 .0024 -.0003 |
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O1 0 .1367 .75 1.79 .0047 .0086 .0060 0 .0038 0 |
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O2 .2647 -.0970 .6330 1.73 .0156 .0040 .0035 -.0019 .0090 .0008 |
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O3 .3768 -.0888 .3965 .98 .0052 .0038 .0023 .0004 .0021 -.0017 |
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O4 .2352 .7517 .8708 1.11 .0093 .0033 .0020 -.0027 .0048 -.0014 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Ziesite |
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Yashima M, Suzuki R O |
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Physical Review B79 (2009) 125201-6 |
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Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: |
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A GGA+U study |
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Note: theoretical study, in a triclinic setting |
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_database_code_amcsd 0018361 |
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7.8468 5.6213 10.18 103.61 109.71 45.74 P1 |
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atom x y z |
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Cu1 .7582 .8522 .9841 |
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Cu2 .3897 .8522 .5159 |
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Cu3 .6103 .1478 .4841 |
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Cu4 .2419 .1478 .0159 |
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V1 .5566 .4431 .2134 |
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V2 .0003 .4431 .2866 |
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V3 .4434 .5569 .7866 |
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V4 .9997 .5569 .7134 |
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O1 .8650 .2700 .2500 |
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O2 .1350 .7301 .7500 |
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O3 .3673 .8110 .1354 |
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O4 .8218 .8110 .3646 |
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O5 .6327 .1890 .8646 |
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O6 .1782 .1890 .6354 |
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O7 .5339 .1805 .1021 |
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O8 .2856 .1805 .3979 |
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O9 .4661 .8195 .8979 |
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O10 .7144 .8195 .6021 |
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O11 .4853 .5046 .3723 |
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O12 .0101 .5046 .1277 |
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O13 .5147 .4954 .6277 |
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O14 .9899 .4954 .8723 |
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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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Ziesite |
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Yashima M, Suzuki R O |
| |
Physical Review B79 (2009) 125201-6 |
|
Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: |
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A GGA+U study |
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Note: this is a modification of the monoclinic structure from the |
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Calvo & Faggiani (1975) paper, in the triclinic setting |
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Locality: synthetic |
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_database_code_amcsd 0018362 |
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7.687 5.54982 10.09 104 110.45 46.17 P1 |
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atom x y z |
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Cu1 .7638 .8528 .9860 |
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Cu2 .3834 .8528 .5140 |
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Cu3 .6166 .1472 .4860 |
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Cu4 .2362 .1472 .0140 |
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V1 .5641 .4438 .2130 |
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V2 .9921 .4438 .2870 |
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V3 .4359 .5562 .7870 |
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V4 .0079 .5562 .7130 |
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O1 .8646 .2708 .2500 |
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O2 .1354 .7292 .7500 |
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O3 .3631 .8058 .1338 |
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O4 .8311 .8058 .3662 |
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O5 .6369 .1942 .8662 |
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O6 .1689 .1942 .6338 |
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O7 .5344 .1762 .1024 |
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O8 .2894 .1762 .3976 |
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O9 .4656 .8238 .8976 |
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O10 .7106 .8238 .6024 |
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O11 .4846 .5024 .3709 |
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O12 .0130 .5024 .1291 |
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O13 .5154 .4976 .6291 |
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O14 .9870 .4976 .8709 |
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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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