Materials Data on TaTi3 by Materials Project

Abstract

Ti3Ta 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 Ta atoms to form TiTa4Ti8 cuboctahedra that share corners with twelve equivalent TiTa4Ti8 cuboctahedra, edges with eight equivalent TaTi12 cuboctahedra, edges with sixteen TiTa4Ti8 cuboctahedra, faces with four equivalent TaTi12 cuboctahedra, and faces with fourteen TiTa4Ti8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.97 Å) Ti–Ti bond lengths. All Ti–Ta bond lengths are 2.97 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ta atoms to form TiTa4Ti8 cuboctahedra that share corners with four equivalent TiTa4Ti8 cuboctahedra, corners with eight equivalent TaTi12 cuboctahedra, edges with twenty-four TiTa4Ti8 cuboctahedra, faces with six equivalent TaTi12 cuboctahedra, and faces with twelve TiTa4Ti8 cuboctahedra. All Ti–Ta bond lengths are 2.83 Å. Ta is bonded to twelve Ti atoms to form TaTi12 cuboctahedra that share corners with four equivalent TaTi12 cuboctahedra, corners with eight equivalent TiTa4Ti8 cuboctahedra, edges with eight equivalent TaTi12 cuboctahedra, edges with sixteen equivalent TiTa4Ti8 cuboctahedra, faces with four equivalent TaTi12 cuboctahedra, and faces with fourteen TiTa4Ti8 cuboctahedra.