Materials Data on Ti6Ga16Co7 by Materials Project

Abstract

Ti6Co7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Co and eight Ga atoms. All Ti–Co bond lengths are 3.03 Å. There are four shorter (2.62 Å) and four longer (2.98 Å) Ti–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted corner and face-sharing CoTi4Ga8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.58 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti, three equivalent Co, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti, four Co, and six Ga atoms. All Ga–Ga bond lengths are 2.86 Å.