Ti4CrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ti(2)C6 octahedra, corners with three equivalent Cr(1)C6 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent Cr(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to six equivalent C(3) atoms to form CrC6 octahedra that share corners with six equivalent Ti(1)C6 octahedra, edges with six equivalent Ti(1)C6 octahedra, and edges with six equivalent Cr(1)C6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form CTi6 octahedra that share corners with three equivalent C(3)Ti3Cr3 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with three equivalent C(3)Ti3Cr3 octahedra, edges with three equivalent C(2)Ti6 octahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to six equivalent Ti(2) atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Ti(1) and three equivalent Cr(1) atoms to form CTi3Cr3 octahedra that share corners with three equivalent C(3)Ti3Cr3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with nine equivalent C(3)Ti3Cr3 octahedra. The corner-sharing octahedra are not tilted.
Ti4CrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ti(2)C6 octahedra, corners with three equivalent Cr(1)C6 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent Cr(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. All Ti(1)-C(1) bond lengths are 2.15 Å. All Ti(1)-C(3) bond lengths are 2.16 Å. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra are not tilted. All Ti(2)-C(1) bond lengths are 2.16 Å. All Ti(2)-C(2) bond lengths are 2.15 Å. Cr(1) is bonded to six equivalent C(3) atoms to form CrC6 octahedra that share corners with six equivalent Ti(1)C6 octahedra, edges with six equivalent Ti(1)C6 octahedra, and edges with six equivalent Cr(1)C6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Cr(1)-C(3) bond lengths are 2.08 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form CTi6 octahedra that share corners with three equivalent C(3)Ti3Cr3 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with three equivalent C(3)Ti3Cr3 octahedra, edges with three equivalent C(2)Ti6 octahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to six equivalent Ti(2) atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Ti(1) and three equivalent Cr(1) atoms to form CTi3Cr3 octahedra that share corners with three equivalent C(3)Ti3Cr3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with nine equivalent C(3)Ti3Cr3 octahedra. The corner-sharing octahedra are not tilted.