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10 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on U5P4S by Materials Project

U5P4S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P site, P is bonded to six U atoms to form a mixture of corner and edge-sharing PU6 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 six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(PS3)4 by Materials Project

U(PS3)4 is I4/mcm-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.88 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2PS by Materials Project

U2PS is Caswellsilverite structured and crystallizes in the trigonal R-3m 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°. All U–P bond lengths are 2.77 Å. All U–S bond lengths are 2.76 Å. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six 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 six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5PS4 by Materials Project

U5PS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.73 Å) and three longer (2.74 Å) U–S bond lengths. In the second U site, U is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–S bond lengths are 2.74 Å. In the third U site, 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°. All U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.75 Å. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six U atoms to form SU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent PU6 octahedra, and edges with nine SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six U atoms to form a mixture of edge and corner-sharing SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2PS by Materials Project

U2PS 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 P and four equivalent S atoms to form a mixture of edge and corner-sharing UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.76 Å. In the second U site, U is bonded to four equivalent P and two equivalent S atoms to form UP4S2 octahedra that share corners with six equivalent UP4S2 octahedra and edges with twelve UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. Both U–S bond lengths are 2.75 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with six 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 U atoms to form SU6 octahedra that share corners with six 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↗
DOE OSTI2020

Materials Data on U3(PS4)4 by Materials Project

U3(PS4)4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.77 Å) and four longer (3.01 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.81 Å) and four longer (2.92 Å) U–S bond lengths. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.94 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two US8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one U4+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two U4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3P2S by Materials Project

U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent P atoms to form UP6 octahedra that share corners with six equivalent UP3S3 octahedra and edges with twelve UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. All U–S bond lengths are 2.76 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine equivalent PU6 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 six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗