Materials Data on V3As2O9 by Materials Project

Abstract

V3As2O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ 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 5–51°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of V–O bond distances ranging from 1.69–2.19 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of V–O bond distances ranging from 1.71–2.22 Å. There are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.86 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom.