Materials Data on Ca11Ga7 by Materials Project

Abstract

Ca11Ga7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted octahedral geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.53 Å. In the second Ca site, Ca is bonded in a cuboctahedral geometry to twelve equivalent Ca atoms. All Ca–Ca bond lengths are 3.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ca–Ga bond lengths. In the fourth Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca and four Ga atoms. There are two shorter (3.12 Å) and two longer (3.26 Å) Ca–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.