Materials Data on Ca3Ga5 by Materials Project

Abstract

Ca3Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.17–3.29 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.13–3.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are two shorter (2.64 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. The Ga–Ga bond length is 2.70 Å.