Materials Data on TiPN3 by Materials Project

Abstract

TiPN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with eight equivalent PN4 tetrahedra and edges with three equivalent TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 2.01–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent PN4 tetrahedra and edges with five TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 1.97–2.20 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with seven TiN6 octahedra and corners with two equivalent PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to three Ti4+ and one P5+ atom to form a mixture of distorted edge and corner-sharing NTi3P trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ti4+ and one P5+ atom.