Materials Data on Ti2Ga3 by Materials Project

Abstract

Ga3Ti2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti and nine Ga atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are a spread of Ti–Ga bond distances ranging from 2.66–2.88 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ti and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.90 Å. In the second Ga site, Ga is bonded to six equivalent Ti and six Ga atoms to form distorted GaTi6Ga6 cuboctahedra that share corners with twelve GaTi8Ga4 cuboctahedra, edges with eight GaTi6Ga6 cuboctahedra, and faces with ten GaTi8Ga4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.65–2.97 Å. In the third Ga site, Ga is bonded to eight equivalent Ti and four equivalent Ga atoms to form GaTi8Ga4 cuboctahedra that share corners with twelve equivalent GaTi6Ga6 cuboctahedra, edges with eight equivalent GaTi6Ga6 cuboctahedra, and faces with ten GaTi8Ga4 cuboctahedra.