Materials Data on Ti3H3Au by Materials Project

Abstract

Ti3AuH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Au and four equivalent H atoms. All Ti–Au bond lengths are 2.96 Å. All Ti–H bond lengths are 1.87 Å. Au is bonded to twelve equivalent Ti atoms to form AuTi12 cuboctahedra that share corners with twelve equivalent HTi4 tetrahedra, edges with six equivalent AuTi12 cuboctahedra, faces with eight equivalent AuTi12 cuboctahedra, and faces with twelve equivalent HTi4 tetrahedra. H is bonded to four equivalent Ti atoms to form distorted HTi4 tetrahedra that share corners with four equivalent AuTi12 cuboctahedra, corners with eight equivalent HTi4 tetrahedra, edges with two equivalent HTi4 tetrahedra, and faces with four equivalent AuTi12 cuboctahedra.