Materials Data on U2PS by Materials Project

Abstract

U2PS is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to three equivalent P and three equivalent S atoms to form a mixture of edge and corner-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and one longer (2.76 Å) U–P bond lengths. There are two shorter (2.75 Å) and one longer (2.76 Å) U–S bond lengths. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with two equivalent SU6 octahedra, corners with four equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°.