Materials Data on VGa(CuO2)2 by Materials Project

Abstract

VGa(CuO2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent VO6 octahedra and edges with four equivalent GaO6 octahedra. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share edges with two equivalent GaO6 octahedra and edges with four equivalent VO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, one Cu1+, and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OVGa2Cu tetrahedra. In the second O2- site, O2- is bonded to two equivalent V3+, one Cu1+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OV2GaCu tetrahedra.