Materials Data on Ti3In by Materials Project

Abstract

Ti3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with fourteen equivalent TiTi8In4 cuboctahedra, edges with six equivalent InTi12 cuboctahedra, edges with twelve equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with sixteen TiTi8In4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–3.01 Å. All Ti–In bond lengths are 2.96 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with fourteen TiTi8In4 cuboctahedra, edges with six equivalent InTi12 cuboctahedra, edges with twelve equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with sixteen TiTi8In4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–3.01 Å. All Ti–In bond lengths are 2.96 Å. In is bonded to twelve Ti atoms to form InTi12 cuboctahedra that share corners with six equivalent InTi12 cuboctahedra, corners with twelve TiTi8In4 cuboctahedra, edges with eighteen TiTi8In4 cuboctahedra, faces with eight equivalent InTi12 cuboctahedra, and faces with twelve TiTi8In4 cuboctahedra.