Materials Data on CaV4O8 by Materials Project

Abstract

CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.