|
LiCuVO4 |
| |
Lafontaine M, Leblanc M, Ferey G |
 |
Acta Crystallographica C45 (1989) 1205-1206 |
|
New refinement of the room-temperature structure of LiCuVO4 |
|
_cod_database_code 1000251 |
|
_database_code_amcsd 0010079 |
|
5.662 5.809 8.758 90 90 90 Imma |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li1 .25 .25 .75 |
|
Cu1 0 0 0 .0047 .0027 .0117 .0006 0 0 |
|
V1 0 .25 .3860 .0043 .0036 .0073 0 0 0 |
|
O1 0 .0164 .2748 .0103 .0053 .0122 -.0006 0 0 |
|
O2 .2352 .25 -.0007 .0065 .0042 .0116 0 -.0001 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NiV2O6 |
| |
Le Bail A, Lafontaine M |
| |
European Journal of Solid State and Inorganic Chemistry 27 (1990) 671-680 |
|
Structure determination of NiV2O6 from X-ray powder diffraction : |
|
A rutile-ramsdellite intergrowth |
|
_cod_database_code 1000094 |
|
_database_code_amcsd 0012533 |
|
7.130 4.791 8.825 90.16 102.13 94.19 P-1 |
|
atom x y z occ |
|
Ni1 0 0 0 |
|
Ni2 -.0140 -.0131 .3315 |
|
V1 .4192 .8826 .2334 .88 |
|
V2 .7217 .4257 .8044 .12 |
|
V3 .7158 .4551 .4677 |
|
V4 .7145 .4522 .1109 |
|
O1 .1678 .3478 -.0022 |
|
O2 .1673 .3500 .3837 |
|
O3 .2050 .3706 .7020 |
|
O4 .1751 .8718 .2009 |
|
O5 .1580 .8247 .5219 |
|
O6 .1566 .8382 .8624 |
|
O7 .5263 .2192 .2486 |
|
O8 .5317 .2700 .5814 |
|
O9 .5176 .2822 .9256 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Volborthite |
 |
Lafontaine M A, LeBail A, Ferey G |
| |
Journal of Solid State Chemistry 85 (1990) 220-227 |
|
Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog |
|
of volborthite; crystal structure determination from X-ray and neutron data; |
|
structural correlations |
|
Note: neutron data on a synthetic sample |
|
_database_code_amcsd 0013677 |
|
10.607 5.864 7.214 90 94.88 90 C2/m |
|
atom x y z Biso |
|
Cu1 0 0 0 1.02 |
|
Cu2 .25 .25 0 1.02 |
|
V .9959 .5 .2516 .55 |
|
O1 0 .5 .5 1.5 |
|
O2 .3428 .5 .1095 1.5 |
|
O3 .0756 .2635 .1864 1.5 |
|
O4 .1622 .5 .8381 1.5 |
|
Ow .3223 .5 .4894 1.5 |
|
H1 .3501 .5 .2376 5.7 |
|
H2 .3536 .3714 .5639 5.7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Volborthite |
|
Lafontaine M A, LeBail A, Ferey G |
| |
Journal of Solid State Chemistry 85 (1990) 220-227 |
|
Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog |
|
of volborthite; crystal structure determination from X-ray and neutron data; |
|
structural correlations |
|
Note: X-ray data on a synthetic sample |
|
_database_code_amcsd 0013678 |
|
10.606 5.874 7.213 90 94.90 90 C2/m |
|
atom x y z Biso |
|
Cu1 0 0 0 .69 |
|
Cu2 .25 .25 0 1.81 |
|
V .9959 .5 .2516 .55 |
|
O1 0 .5 .5 4.27 |
|
O2 .3424 .5 .1143 1.55 |
|
O3 .0682 .2721 .1846 1.82 |
|
O4 .1548 .5 .8464 2.02 |
|
Ow .3261 .5 .4788 4.71 |
|
H .3501 .5 .2376 5.7 |
|
H .3536 .3714 .5639 5.7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cu3Fe4(VO4)6 |
| |
Lafontaine M, Greneche J, Laligant Y, Ferey G |
| |
Journal of Solid State Chemistry 108 (1994) 1-10 |
|
beta-Cu3Fe4(VO4)6: Structural study and relationships; physical properties |
|
_cod_database_code 1000346 |
|
_database_code_amcsd 0013788 |
|
6.600 8.048 9.759 106.08 103.72 102.28 P-1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu1 0 .5 .5 .0261 .0120 .0383 .0075 .0226 .0110 |
|
Cu2 .7226 .7085 .2093 .0121 .0207 .0354 .0067 .0132 .0156 |
|
Fe1 .3805 .9487 .6078 .0057 .0115 .0124 .0023 .0019 .0070 |
|
Fe2 .0410 .2035 .0091 .0055 .011 .0139 .0019 .0017 .0064 |
|
V1 .8917 .8998 .6644 .004 .0094 .0090 .0009 .0012 .0036 |
|
V2 .2208 .6546 .2699 .0048 .0105 .0102 .0030 .0015 .005 |
|
V3 .5903 .2681 .1236 .0045 .0093 .0072 .0014 .0006 .0043 |
|
O1 .0778 .0591 .1444 .0059 .0132 .0115 .0019 -.0033 .0047 |
|
O2 .5611 .1363 .2296 .0114 .0245 .0160 -.0028 .0003 .0039 |
|
O3 .1765 .4381 .1833 .0110 .0111 .0269 .0043 .0063 .0035 |
|
O4 .9960 .2843 .8319 .0088 .0255 .0127 .0069 .0060 .0036 |
|
O5 .2396 .7842 .9721 .0102 .0303 .0284 .0120 .0103 .015 |
|
O6 .8715 .9775 .3506 .0101 .010 .0220 .0028 .0047 .0037 |
|
O7 .5267 .2340 .7345 .0114 .0291 .0306 .0047 .0152 .0219 |
|
O8 .3417 .2373 .9889 .0101 .0166 .0117 .0049 .0017 .006 |
|
O9 .3314 .0362 .4267 .0089 .0286 .0180 .0066 .0104 .0146 |
|
O10 .2077 .6913 .4518 .0152 .0181 .0187 .0079 .0015 .0015 |
|
O11 .6996 .4854 .2432 .0169 .0373 .0408 .0029 .0159 .0172 |
|
O12 .1301 .3131 .4202 .0158 .0256 .0162 -.0027 .0060 .0103 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
