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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La10US16 by Materials Project

ULa10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U3+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share corners with eight LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight LaS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.00 Å) U–S bond lengths. There are three inequivalent La+2.90+ sites. In the first La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six LaS8 hexagonal bipyramids, edges with four LaS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.14 Å. In the second La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six LaS8 hexagonal bipyramids, edges with four LaS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.88–3.17 Å. In the third La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight LaS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with eight LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.90–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five La+2.90+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent SLa5U octahedra, edges with two equivalent SLa5 square pyramids, and edges with three equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–54°. In the second S2- site, S2- is bonded to five La+2.90+ atoms to form distorted SLa5 square pyramids that share corners with four equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, corners with four equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa5U octahedra, edges with two equivalent SLa5 trigonal bipyramids, faces with two equivalent SLa5U octahedra, and a faceface with one SLa5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one U3+ and five La+2.90+ atoms. In the fourth S2- site, S2- is bonded to one U3+ and five La+2.90+ atoms to form distorted SLa5U octahedra that share corners with three equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5U octahedra, an edgeedge with one SLa5 square pyramid, edges with two equivalent SLa5 trigonal bipyramids, a faceface with one SLa5U octahedra, and faces with two equivalent SLa5 square pyramids. The corner-sharing octahedra tilt angles range from 14–45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2US5 by Materials Project

ULa2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.90 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.10 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent La3+ atoms to form distorted SLa2U2 trigonal pyramids that share corners with six SLa4U square pyramids, corners with two equivalent SLa4U trigonal bipyramids, corners with six equivalent SLa2U2 trigonal pyramids, edges with three SLa4U square pyramids, edges with two equivalent SLa4U trigonal bipyramids, and an edgeedge with one SLa2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent La3+ atoms to form distorted SLa4U trigonal bipyramids that share corners with six SLa4U square pyramids, corners with four equivalent SLa4U trigonal bipyramids, corners with four equivalent SLa2U2 trigonal pyramids, edges with six SLa4U square pyramids, and edges with four equivalent SLa2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent La3+ atoms to form SLa4U square pyramids that share corners with four equivalent SLa4U square pyramids, corners with five equivalent SLa4U trigonal bipyramids, corners with eight equivalent SLa2U2 trigonal pyramids, edges with three SLa4U square pyramids, edges with two equivalent SLa4U trigonal bipyramids, edges with two equivalent SLa2U2 trigonal pyramids, and a faceface with one SLa4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent La3+ atoms to form distorted SLa4U square pyramids that share corners with eight SLa4U square pyramids, a cornercorner with one SLa4U trigonal bipyramid, corners with four equivalent SLa2U2 trigonal pyramids, an edgeedge with one SLa4U square pyramid, edges with four equivalent SLa4U trigonal bipyramids, edges with four equivalent SLa2U2 trigonal pyramids, and a faceface with one SLa4U square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaUS2 by Materials Project

ULaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All U–S bond lengths are 2.77 Å. La is bonded to six equivalent S atoms to form LaS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All La–S bond lengths are 2.92 Å. S is bonded to three equivalent U and three equivalent La atoms to form a mixture of corner and edge-sharing SLa3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaU2S5 by Materials Project

U2LaS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.65–2.87 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.82–3.07 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.04 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U+3.50+ and one La3+ atom to form distorted SLaU3 tetrahedra that share corners with six SLa2U3 square pyramids, corners with two equivalent SLaU3 tetrahedra, corners with two equivalent SLa2U3 trigonal bipyramids, corners with four equivalent SLaU3 trigonal pyramids, edges with three SLa2U3 square pyramids, edges with two equivalent SLa2U3 trigonal bipyramids, and an edgeedge with one SLaU3 trigonal pyramid. In the second S2- site, S2- is bonded to three U+3.50+ and one La3+ atom to form distorted SLaU3 trigonal pyramids that share corners with six SLa2U3 square pyramids, corners with four equivalent SLaU3 tetrahedra, corners with two equivalent SLa2U3 trigonal bipyramids, corners with two equivalent SLaU3 trigonal pyramids, edges with three SLa2U3 square pyramids, an edgeedge with one SLaU3 tetrahedra, and edges with two equivalent SLa2U3 trigonal bipyramids. In the third S2- site, S2- is bonded to three U+3.50+ and two equivalent La3+ atoms to form SLa2U3 square pyramids that share corners with four equivalent SLa2U3 square pyramids, corners with four equivalent SLaU3 tetrahedra, corners with five equivalent SLa2U3 trigonal bipyramids, corners with four equivalent SLaU3 trigonal pyramids, edges with three SLa2U3 square pyramids, an edgeedge with one SLaU3 tetrahedra, edges with two equivalent SLa2U3 trigonal bipyramids, an edgeedge with one SLaU3 trigonal pyramid, and a faceface with one SLa2U3 square pyramid. In the fourth S2- site, S2- is bonded to three U+3.50+ and two equivalent La3+ atoms to form distorted SLa2U3 square pyramids that share corners with eight SLa2U3 square pyramids, corners with two equivalent SLaU3 tetrahedra, a cornercorner with one SLa2U3 trigonal bipyramid, corners with two equivalent SLaU3 trigonal pyramids, an edgeedge with one SLa2U3 square pyramid, edges with two equivalent SLaU3 tetrahedra, edges with four equivalent SLa2U3 trigonal bipyramids, edges with two equivalent SLaU3 trigonal pyramids, and a faceface with one SLa2U3 square pyramid. In the fifth S2- site, S2- is bonded to three U+3.50+ and two equivalent La3+ atoms to form distorted SLa2U3 trigonal bipyramids that share corners with six SLa2U3 square pyramids, corners with two equivalent SLaU3 tetrahedra, corners with four equivalent SLa2U3 trigonal bipyramids, corners with two equivalent SLaU3 trigonal pyramids, edges with six SLa2U3 square pyramids, edges with two equivalent SLaU3 tetrahedra, and edges with two equivalent SLaU3 trigonal pyramids.

36 MATERIALS SCIENCE↗