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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc(US2)3 by Materials Project

U3ScS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.77–2.95 Å. In the second U3+ site, U3+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share a cornercorner with one ScS6 octahedra, edges with two equivalent ScS6 octahedra, and edges with two equivalent US7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–S bond distances ranging from 2.68–2.87 Å. In the third U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.77–3.14 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share edges with two equivalent ScS6 octahedra and edges with four equivalent US7 pentagonal bipyramids. There are two shorter (2.56 Å) and four longer (2.58 Å) Sc–S bond lengths. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent US7 pentagonal bipyramids and edges with two equivalent ScS6 octahedra. There are two shorter (2.45 Å) and four longer (2.59 Å) Sc–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three U3+ and one Sc3+ atom to form distorted SScU3 trigonal pyramids that share corners with two equivalent SScU4 square pyramids, corners with five SSc2U3 trigonal bipyramids, corners with three equivalent SScU3 trigonal pyramids, and a faceface with one SU5 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three U3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to three U3+ and two equivalent Sc3+ atoms to form distorted SSc2U3 trigonal bipyramids that share corners with five SSc2U3 trigonal bipyramids, corners with three equivalent SScU3 trigonal pyramids, edges with four equivalent SScU4 square pyramids, and edges with three SU5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four U3+ and one Sc3+ atom to form distorted SScU4 square pyramids that share a cornercorner with one SScU4 square pyramid, corners with four equivalent SU5 trigonal bipyramids, corners with two equivalent SScU3 trigonal pyramids, edges with two equivalent SScU4 square pyramids, and edges with five SSc2U3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five U3+ atoms to form distorted SU5 trigonal bipyramids that share corners with four equivalent SScU4 square pyramids, a cornercorner with one SSc2U3 trigonal bipyramid, corners with two equivalent SScU3 trigonal pyramids, an edgeedge with one SScU4 square pyramid, edges with four SSc2U3 trigonal bipyramids, and a faceface with one SScU3 trigonal pyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five U3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScUS2 by Materials Project

UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.67 Å) and two longer (2.72 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with two equivalent US6 octahedra, corners with four equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.61 Å) and four longer (2.67 Å) Sc–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the third S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the fourth S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScU8S17 by Materials Project

U8ScS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.82 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–3.00 Å. Sc3+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six U+3.88+ atoms to form a mixture of corner and face-sharing SU6 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fifth S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and an edgeedge with one SScU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the seventh S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 trigonal pyramids that share corners with two equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and a faceface with one SU6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScUS3 by Materials Project

UScS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.15 Å. Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.51 Å) and four longer (2.60 Å) Sc–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SSc2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScUS2 by Materials Project

UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with six equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) Sc–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent U and four equivalent Sc atoms to form a mixture of edge and corner-sharing SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent U and two equivalent Sc atoms to form SSc2U4 octahedra that share corners with six equivalent SSc2U4 octahedra and edges with twelve SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗