Materials Data on Ti3Zn by Materials Project

Abstract

Ti3Zn 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 Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.87 Å) Ti–Ti bond lengths. All Ti–Zn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent TiTi8Zn4 cuboctahedra, corners with eight equivalent ZnTi12 cuboctahedra, edges with twenty-four TiTi8Zn4 cuboctahedra, faces with six equivalent ZnTi12 cuboctahedra, and faces with twelve TiTi8Zn4 cuboctahedra. All Ti–Zn bond lengths are 2.80 Å. Zn is bonded to twelve Ti atoms to form ZnTi12 cuboctahedra that share corners with four equivalent ZnTi12 cuboctahedra, corners with eight equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra.