Materials Data on Ca3V2O8 by Materials Project

Abstract

Ca3(VO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Ca–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one V5+ atom.