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Materials Data on U(PS3)2 by Materials Project

U(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one U(PS3)2 ribbon oriented in the (0, 0, 1) direction. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.98 Å) U–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one U4+ and one P4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on U2PS by Materials Project

U2PS is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to three equivalent P and three equivalent S atoms to form a mixture of edge and corner-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and one longer (2.76 Å) U–P bond lengths. There are two shorter (2.75 Å) and one longer (2.76 Å) U–S bond lengths. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with two equivalent SU6 octahedra, corners with four 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 equivalent U atoms to form SU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on UPS by Materials Project

UPS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent P3- and five equivalent S2- atoms. All U–P bond lengths are 2.90 Å. There are four shorter (2.75 Å) and one longer (2.86 Å) U–S bond lengths. P3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent P3- atoms. All P–P bond lengths are 2.66 Å. S2- is bonded to five equivalent U5+ atoms to form a mixture of distorted edge and corner-sharing SU5 trigonal bipyramids.

36 MATERIALS SCIENCE↗