U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to six equivalent P(1) atoms to form UP6 octahedra that share corners with six equivalent U(2)P3S3 octahedra, edges with six equivalent U(2)P3S3 octahedra, and edges with six equivalent U(1)P6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second U site, U(2) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form UP3S3 octahedra that share corners with three equivalent U(2)P3S3 octahedra, corners with three equivalent U(1)P6 octahedra, edges with three equivalent U(1)P6 octahedra, and edges with nine equivalent U(2)P3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. P(1) is bonded to three equivalent U(1) and three equivalent U(2) atoms to form PU6 octahedra that share corners with three equivalent P(1)U6 octahedra, corners with three equivalent S(1)U6 octahedra, edges with three equivalent S(1)U6 octahedra, and edges with nine equivalent P(1)U6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to six equivalent U(2) atoms to form SU6 octahedra that share corners with six equivalent P(1)U6 octahedra, edges with six equivalent P(1)U6 octahedra, and edges with six equivalent S(1)U6 octahedra. The corner-sharing octahedra are not tilted.
U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to six equivalent P(1) atoms to form UP6 octahedra that share corners with six equivalent U(2)P3S3 octahedra, edges with six equivalent U(2)P3S3 octahedra, and edges with six equivalent U(1)P6 octahedra. The corner-sharing octahedral tilt angles are 1°. All U(1)-P(1) bond lengths are 2.84 Å. In the second U site, U(2) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form UP3S3 octahedra that share corners with three equivalent U(2)P3S3 octahedra, corners with three equivalent U(1)P6 octahedra, edges with three equivalent U(1)P6 octahedra, and edges with nine equivalent U(2)P3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All U(2)-P(1) bond lengths are 2.82 Å. All U(2)-S(1) bond lengths are 2.82 Å. P(1) is bonded to three equivalent U(1) and three equivalent U(2) atoms to form PU6 octahedra that share corners with three equivalent P(1)U6 octahedra, corners with three equivalent S(1)U6 octahedra, edges with three equivalent S(1)U6 octahedra, and edges with nine equivalent P(1)U6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to six equivalent U(2) atoms to form SU6 octahedra that share corners with six equivalent P(1)U6 octahedra, edges with six equivalent P(1)U6 octahedra, and edges with six equivalent S(1)U6 octahedra. The corner-sharing octahedra are not tilted.