Materials Data on U3P2Se by Materials Project
U3P2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to four equivalent P and two equivalent Se atoms to form a mixture of corner and edge-sharing UP4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.78 Å. Both U–Se bond lengths are 2.81 Å. In the second U site, U is bonded to four equivalent P and two equivalent Se atoms to form a mixture of corner and edge-sharing UP4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.76 Å) and two longer (2.81 Å) U–P bond lengths. Both U–Se bond lengths are 2.88 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent PU6 octahedra, edges with five equivalent SeU6 octahedra, and edges with seven equivalent PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent PU6 octahedra, edges with two equivalent SeU6 octahedra, and edges with ten equivalent PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.