Materials Data on TiPN3 by Materials Project

Abstract

TiPN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded to five N3- atoms to form distorted TiN5 square pyramids that share corners with six equivalent PN4 tetrahedra and edges with two equivalent TiN5 square pyramids. There are four shorter (1.98 Å) and one longer (2.02 Å) Ti–N bond lengths. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with six equivalent TiN5 square pyramids and corners with two equivalent PN4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.71 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms.