Materials Data on U2PS by Materials Project

Abstract

U2PS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent P and four equivalent S atoms to form a mixture of edge and corner-sharing UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.76 Å. In the second U site, U is bonded to four equivalent P and two equivalent S atoms to form UP4S2 octahedra that share corners with six equivalent UP4S2 octahedra and edges with twelve UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. Both U–S bond lengths are 2.75 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with six 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 U atoms to form SU6 octahedra that share corners with six equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°.