Materials Data on TiGa5Ni by Materials Project

Abstract

TiNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ga atoms to form distorted TiGa12 cuboctahedra that share corners with four equivalent TiGa12 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.93 Å) Ti–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Ni, and seven Ga atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Ti and eight Ga atoms to form GaTi4Ga8 cuboctahedra that share corners with four equivalent GaTi4Ga8 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra.