Materials Data on VCo3AsO8 by Materials Project

Abstract

VCo3AsO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.74 Å) and one longer (1.82 Å) V–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.04 Å) and four longer (2.14 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms.