Materials Data on CaVCuHO5 by Materials Project

Abstract

CaVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.73 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.47 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Cu2+, and one H1+ atom.