Materials Data on V2ZnO4 by Materials Project

Abstract

ZnV2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids.