Materials Data on VZnAsO5 by Materials Project

Abstract

VZnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two VO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Zn–O bond distances ranging from 1.89–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two VO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zn–O bond distances ranging from 1.89–2.29 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one As3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one As3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one V5+, one Zn2+, and one As3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one V5+, one Zn2+, and one As3+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V5+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V5+ and one Zn2+ atom.