Materials Data on TiCu4 by Materials Project

Cu4Ti crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded to twelve Cu atoms to form TiCu12 cuboctahedra that share corners with eighteen CuTi3Cu9 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. There are a spread of Ti–Cu bond distances ranging from 2.58–2.68 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ti and eight Cu atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with five equivalent TiCu12 cuboctahedra, corners with thirteen CuTi2Cu10 cuboctahedra, edges with two equivalent TiCu12 cuboctahedra, edges with sixteen CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.68 Å. In the second Cu site, Cu is bonded to three equivalent Ti and nine Cu atoms to form distorted CuTi3Cu9 cuboctahedra that share corners with eight equivalent TiCu12 cuboctahedra, corners with ten CuTi4Cu8 cuboctahedra, edges with two equivalent TiCu12 cuboctahedra, edges with sixteen CuTi4Cu8 cuboctahedra, faces with three equivalent TiCu12 cuboctahedra, and faces with seventeen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.63 Å. In the third Cu site, Cu is bonded to three equivalent Ti and nine Cu atoms to form distorted CuTi3Cu9 cuboctahedra that share corners with four equivalent TiCu12 cuboctahedra, corners with fourteen CuTi2Cu10 cuboctahedra, edges with two equivalent TiCu12 cuboctahedra, edges with sixteen CuTi4Cu8 cuboctahedra, faces with five equivalent TiCu12 cuboctahedra, and faces with fifteen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.63 Å. In the fourth Cu site, Cu is bonded to two equivalent Ti and ten Cu atoms to form CuTi2Cu10 cuboctahedra that share a cornercorner with one TiCu12 cuboctahedra, corners with seventeen CuTi4Cu8 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å.