Materials Data on Ti3WC3N by Materials Project

Abstract

Ti3WC3N is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC3N3 octahedra, edges with three equivalent WC3N3 octahedra, and edges with nine TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–C bond lengths are 2.13 Å. All Ti–N bond lengths are 2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the third Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC3N3 octahedra, edges with three equivalent WC3N3 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. W3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form WC3N3 octahedra that share corners with six TiC3N3 octahedra, edges with six TiC3N3 octahedra, and edges with six equivalent WC3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. All W–C bond lengths are 2.15 Å. All W–N bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form CTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi3W3 octahedra, edges with three equivalent NTi3W3 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W3+ atoms to form CTi3W3 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi3W3 octahedra, edges with three equivalent NTi3W3 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Ti4+ and three equivalent W3+ atoms to form NTi3W3 octahedra that share corners with six CTi6 octahedra, edges with six CTi6 octahedra, and edges with six equivalent NTi3W3 octahedra. The corner-sharing octahedral tilt angles are 2°.