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Materials Data on Ca(AlGa)2 by Materials Project

Ca(GaAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Ca–Ga bond lengths are 3.28 Å. All Ca–Al bond lengths are 3.49 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ca, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.49 Å. All Ga–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Ca and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing AlCa4Ga4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on CaAlGa by Materials Project

CaGaAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Al atoms. There are a spread of Ca–Ga bond distances ranging from 3.11–3.40 Å. There are a spread of Ca–Al bond distances ranging from 3.15–3.39 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ca, one Ga, and three equivalent Al atoms. The Ga–Ga bond length is 2.68 Å. There are two shorter (2.67 Å) and one longer (2.78 Å) Ga–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Ga, and one Al atom. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗