Materials Data on Ti3Tl by Materials Project

Abstract

Ti3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Tl atoms to form TiTi8Tl4 cuboctahedra that share corners with twelve equivalent TiTi8Tl4 cuboctahedra, edges with eight equivalent TlTi12 cuboctahedra, edges with sixteen TiTi8Tl4 cuboctahedra, faces with four equivalent TlTi12 cuboctahedra, and faces with fourteen TiTi8Tl4 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.01 Å) Ti–Ti bond lengths. All Ti–Tl bond lengths are 3.01 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Tl atoms to form TiTi8Tl4 cuboctahedra that share corners with four equivalent TiTi8Tl4 cuboctahedra, corners with eight equivalent TlTi12 cuboctahedra, edges with twenty-four TiTi8Tl4 cuboctahedra, faces with six equivalent TlTi12 cuboctahedra, and faces with twelve TiTi8Tl4 cuboctahedra. All Ti–Tl bond lengths are 2.88 Å. Tl is bonded to twelve Ti atoms to form TlTi12 cuboctahedra that share corners with four equivalent TlTi12 cuboctahedra, corners with eight equivalent TiTi8Tl4 cuboctahedra, edges with eight equivalent TlTi12 cuboctahedra, edges with sixteen equivalent TiTi8Tl4 cuboctahedra, faces with four equivalent TlTi12 cuboctahedra, and faces with fourteen TiTi8Tl4 cuboctahedra.