Ti3Zn3C crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent C(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Ti(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Ti6Zn6 cuboctahedra, corners with six equivalent Zn(1)Ti6Zn6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, faces with four equivalent Zn(2)Ti6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Ti6Zn6 cuboctahedra, and faces with three equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Zn site, Zn(2) is bonded to six equivalent Ti(1) and six equivalent Zn(1) atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Ti6Zn6 cuboctahedra, edges with six equivalent C(1)Ti6 octahedra, faces with six equivalent Zn(2)Ti6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Ti6Zn6 cuboctahedra. C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Zn(1)Ti6Zn6 cuboctahedra, corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent Zn(2)Ti6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Ti6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.
Ti3Zn3C crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent C(1) atoms. Both Ti(1)-Zn(2) bond lengths are 3.00 Å. There are two shorter (2.71 Å) and two longer (3.01 Å) Ti(1)-Zn(1) bond lengths. Both Ti(1)-C(1) bond lengths are 2.14 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Ti(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Ti6Zn6 cuboctahedra, corners with six equivalent Zn(1)Ti6Zn6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, faces with four equivalent Zn(2)Ti6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Ti6Zn6 cuboctahedra, and faces with three equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zn(1)-Zn(1) bond lengths are 2.73 Å. All Zn(1)-Zn(2) bond lengths are 2.50 Å. In the second Zn site, Zn(2) is bonded to six equivalent Ti(1) and six equivalent Zn(1) atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Ti6Zn6 cuboctahedra, edges with six equivalent C(1)Ti6 octahedra, faces with six equivalent Zn(2)Ti6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Ti6Zn6 cuboctahedra. C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Zn(1)Ti6Zn6 cuboctahedra, corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent Zn(2)Ti6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Ti6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.