Materials Data on Ti3Te by Materials Project

Abstract

Ti3Te 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 Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.01 Å. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve equivalent TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. Te is bonded to twelve Ti atoms to form TeTi12 cuboctahedra that share corners with six equivalent TeTi12 cuboctahedra, corners with twelve TiTi8Te4 cuboctahedra, edges with eighteen TiTi8Te4 cuboctahedra, faces with eight equivalent TeTi12 cuboctahedra, and faces with twelve TiTi8Te4 cuboctahedra.