Materials Data on U2AsSe by Materials Project

Abstract

U2AsSe 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 As and four equivalent Se atoms to form a mixture of corner and edge-sharing UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.88 Å. All U–Se bond lengths are 2.88 Å. In the second U site, U is bonded to four equivalent As and two equivalent Se atoms to form UAs4Se2 octahedra that share corners with six equivalent UAs4Se2 octahedra and edges with twelve UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.88 Å. Both U–Se bond lengths are 2.88 Å. As is bonded to six U atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.