DOI: 10.17188/1206468
title: Materials Data on TiN by Materials Project

description: TiN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TiN sheets oriented in the (0, 0, 1) direction. there are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Ti–N bond lengths are 2.06 Å. In the second Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.14 Å) Ti–N bond lengths. In the third Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fourth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fifth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and three longer (2.13 Å) Ti–N bond lengths. In the sixth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and three longer (2.13 Å) Ti–N bond lengths. In the seventh Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.13 Å. In the eighth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.13 Å. In the ninth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.13 Å. In the tenth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and three longer (2.13 Å) Ti–N bond lengths. In the eleventh Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.91 Å) and three longer (2.32 Å) Ti–N bond lengths. In the twelfth Ti3+ site, Ti3+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (2.08 Å) and three longer (2.13 Å) Ti–N bond lengths. There are fifteen inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.12 Å. In the eighth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.13 Å. In the ninth N3- site, N3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.13 Å. In the tenth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.13 Å. In the eleventh N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.12 Å. In the twelfth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifteenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti3+ atoms.