Materials Data on Ti6Ga16Ni7 by Materials Project

Abstract

Ti6Ni7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ni and eight Ga atoms. All Ti–Ni bond lengths are 3.05 Å. There are four shorter (2.65 Å) and four longer (3.03 Å) Ti–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted face and corner-sharing NiTi4Ga8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.60 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 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 Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti, four Ni, and six Ga atoms. All Ga–Ga bond lengths are 2.87 Å.