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DOE OSTI2020

Materials Data on Ca2GaCu2 by Materials Project

Ca2Cu2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Ga atoms. There are four shorter (3.06 Å) and two longer (3.09 Å) Ca–Cu bond lengths. There are two shorter (3.27 Å) and two longer (3.46 Å) Ca–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Ca, two equivalent Cu, and two equivalent Ga atoms. There are one shorter (2.64 Å) and one longer (2.86 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.55 Å. Ga is bonded to eight equivalent Ca and four equivalent Cu atoms to form a mixture of distorted edge and face-sharing GaCa8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaGaCu by Materials Project

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.

36 MATERIALS SCIENCE↗