Materials Data on GaCuO2 by Materials Project

Abstract

CuGaO2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.29 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing OGa2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGa2Cu2 tetrahedra.