Materials Data on TiReN3 by Materials Project

Abstract

TiReN3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with three equivalent ReN6 octahedra, corners with six equivalent TiN6 octahedra, edges with three equivalent ReN6 octahedra, and a faceface with one ReN6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are three shorter (2.05 Å) and three longer (2.13 Å) Ti–N bond lengths. Re5+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with three equivalent TiN6 octahedra, corners with six equivalent ReN6 octahedra, edges with three equivalent TiN6 octahedra, and a faceface with one TiN6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (1.95 Å) and three longer (2.14 Å) Re–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent Re5+ atoms.