Ti3AuH3 crystallizes in the cubic Pm-3n space group. Ti(1) is bonded in a 4-coordinate geometry to four equivalent Au(1) and four equivalent H(1) atoms. Au(1) is bonded to twelve equivalent Ti(1) atoms to form AuTi12 cuboctahedra that share corners with twelve equivalent H(1)Ti4 tetrahedra, edges with six equivalent Au(1)Ti12 cuboctahedra, faces with eight equivalent Au(1)Ti12 cuboctahedra, and faces with twelve equivalent H(1)Ti4 tetrahedra. H(1) is bonded to four equivalent Ti(1) atoms to form distorted HTi4 tetrahedra that share corners with four equivalent Au(1)Ti12 cuboctahedra, corners with eight equivalent H(1)Ti4 tetrahedra, edges with two equivalent H(1)Ti4 tetrahedra, and faces with four equivalent Au(1)Ti12 cuboctahedra.
Ti3AuH3 crystallizes in the cubic Pm-3n space group. Ti(1) is bonded in a 4-coordinate geometry to four equivalent Au(1) and four equivalent H(1) atoms. All Ti(1)-Au(1) bond lengths are 2.95 Å. All Ti(1)-H(1) bond lengths are 1.86 Å. Au(1) is bonded to twelve equivalent Ti(1) atoms to form AuTi12 cuboctahedra that share corners with twelve equivalent H(1)Ti4 tetrahedra, edges with six equivalent Au(1)Ti12 cuboctahedra, faces with eight equivalent Au(1)Ti12 cuboctahedra, and faces with twelve equivalent H(1)Ti4 tetrahedra. H(1) is bonded to four equivalent Ti(1) atoms to form distorted HTi4 tetrahedra that share corners with four equivalent Au(1)Ti12 cuboctahedra, corners with eight equivalent H(1)Ti4 tetrahedra, edges with two equivalent H(1)Ti4 tetrahedra, and faces with four equivalent Au(1)Ti12 cuboctahedra.