Materials Data on Ti4CrC5 by Materials Project
Ti4CrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C+3.80- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent CrC6 octahedra, edges with three equivalent CrC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.16 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six C+3.80- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.16 Å) Ti–C bond lengths. Cr3+ is bonded to six equivalent C+3.80- atoms to form CrC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent CrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Cr–C bond lengths are 2.08 Å. There are three inequivalent C+3.80- sites. In the first C+3.80- site, C+3.80- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.80- site, C+3.80- is bonded to six equivalent Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C+3.80- site, C+3.80- is bonded to three equivalent Ti4+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing CTi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.