Materials Data on ThUN2 by Materials Project

Abstract

UThN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six N atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–N bond lengths are 2.52 Å. Th is bonded to six N atoms to form ThN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with four equivalent ThN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–N bond lengths are 2.52 Å. There are two inequivalent N sites. In the first N site, N is bonded to two equivalent U and four equivalent Th atoms to form a mixture of corner and edge-sharing NTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to four equivalent U and two equivalent Th atoms to form NTh2U4 octahedra that share corners with six equivalent NTh2U4 octahedra and edges with twelve NTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.