Materials Data on TiGa3 by Materials Project

Abstract

Ga3Ti is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ga atoms to form TiGa12 cuboctahedra that share corners with four equivalent TiGa12 cuboctahedra, edges with eight equivalent TiGa12 cuboctahedra, edges with sixteen equivalent GaTi4Ga8 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with eight equivalent GaTi4Ga8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.91 Å) Ti–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ti and eight Ga atoms to form GaTi4Ga8 cuboctahedra that share corners with twelve equivalent GaTi4Ga8 cuboctahedra, edges with eight equivalent TiGa12 cuboctahedra, edges with eight equivalent GaTi4Ga8 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with ten equivalent GaTi4Ga8 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ti and eight equivalent Ga atoms.