Materials Data on CaGaCu by Materials Project

Abstract

CaCuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Ga atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.29 Å. There are a spread of Ca–Ga bond distances ranging from 3.07–3.28 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Ca, one Cu, and three equivalent Ga atoms. The Cu–Cu bond length is 2.67 Å. There are two shorter (2.55 Å) and one longer (2.72 Å) Cu–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.65 Å.