Materials Data on V2CuH3O7 by Materials Project

Abstract

V2CuH3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.35 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+, one Cu1+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms.