Materials Data on Ca2GaSi by Materials Project

Abstract

Ca2GaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Si atoms. There are two shorter (3.20 Å) and one longer (3.24 Å) Ca–Ga bond lengths. All Ca–Si bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Ca–Ga bond lengths are 3.14 Å. There are one shorter (3.20 Å) and two longer (3.22 Å) Ca–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.55 Å. Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.