Materials Data on U2AsP by Materials Project

Abstract

U2AsP is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to four equivalent As3- and two equivalent P3- atoms to form a mixture of edge and corner-sharing UAs4P2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.84 Å. Both U–P bond lengths are 2.84 Å. In the second U3+ site, U3+ is bonded to two equivalent As3- and four equivalent P3- atoms to form UAs2P4 octahedra that share corners with six equivalent UAs2P4 octahedra and edges with twelve UAs4P2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.84 Å. All U–P bond lengths are 2.84 Å. As3- is bonded to six U3+ atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. P3- is bonded to six U3+ atoms to form PU6 octahedra that share corners with six equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.