Materials Data on V2Zn2O5 by Materials Project

Abstract

V2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.34 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.33 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.64 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two V3+ and four Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OV2Zn2 tetrahedra.