Materials Data on Th2SeN2 by Materials Project

Abstract

Th2N2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Se2- atoms. There are one shorter (2.37 Å) and three longer (2.40 Å) Th–N bond lengths. All Th–Se bond lengths are 3.16 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent SeTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent SeTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. Se2- is bonded to six equivalent Th4+ atoms to form distorted SeTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent SeTh6 octahedra, and edges with six equivalent NTh4 tetrahedra.