Materials Data on CaZrV2O8 by Materials Project

Abstract

CaZrV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent VO4 tetrahedra and edges with two equivalent VO4 tetrahedra. There are four shorter (2.32 Å) and four longer (2.51 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.31 Å) Zr–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form distorted VO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share edges with two equivalent CaO8 hexagonal bipyramids. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one V5+ atom.