Materials Data on Th2N3 by Materials Project

Abstract

Th2N3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven N+2.67- atoms. There are a spread of Th–N bond distances ranging from 2.36–2.73 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six equivalent Th4+ atoms to form NTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent NTh6 octahedra, and edges with six equivalent NTh4 tetrahedra. In the second N+2.67- site, N+2.67- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°.