Materials Data on VCo2BO5 by Materials Project

Abstract

VCo2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. 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 CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.05 Å) and four longer (2.16 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.10 Å) and four longer (2.13 Å) Co–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent V3+ and two Co2+ atoms to form OV2Co2 tetrahedra that share corners with three equivalent OV2Co3 square pyramids, corners with three equivalent OV2Co2 tetrahedra, and an edgeedge with one OV2Co3 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent V3+ and three Co2+ atoms to form OV2Co3 square pyramids that share corners with two equivalent OV2Co3 square pyramids, corners with three equivalent OV2Co2 tetrahedra, edges with three equivalent OV2Co3 square pyramids, and an edgeedge with one OV2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, two equivalent Co2+, and one B3+ atom.