Materials Data on Ca4GaSi3 by Materials Project

Abstract

Ca4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to one Ga and six Si atoms. The Ca–Ga bond length is 3.19 Å. There are four shorter (3.11 Å) and two longer (3.14 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Si atoms. Both Ca–Ga bond lengths are 3.21 Å. There are four shorter (3.11 Å) and one longer (3.16 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Si atoms. All Ca–Ga bond lengths are 3.11 Å. There are one shorter (3.17 Å) and two longer (3.22 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.16 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.