10.17188/1193996
None Available
Materials Data on KV3O8 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
KV3O8
K-O-V
The Materials Project
2020
en
KV3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.43 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.