Materials Data on SrV2CuO7 by Materials Project

Abstract

SrV2CuO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom.