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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaYbS3 by Materials Project

YbLaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Yb–S bond distances ranging from 2.70–2.84 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2YbS4 by Materials Project

YbLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.12 Å) Yb–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.89–3.17 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5YbS8 by Materials Project

YbLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.09 Å) Yb–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.15 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.09 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYbS3 by Materials Project

YbLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent LaS8 hexagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.74–2.87 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent LaS8 hexagonal bipyramids, corners with two equivalent YbS6 octahedra, edges with two equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS7 pentagonal bipyramids, and a faceface with one LaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–S bond distances ranging from 2.71–3.11 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent LaS8 hexagonal bipyramids, a cornercorner with one YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.71–2.89 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.18 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–2.99 Å. In the third La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, faces with two equivalent LaS8 hexagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 trigonal pyramids that share corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with three SLaYb3 trigonal pyramids, and edges with two equivalent SLa4Yb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with three SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, an edgeedge with one SLa2Yb2 tetrahedra, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent La3+ atoms to form distorted SLa2Yb3 square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with four equivalent SLa2Yb3 square pyramids, and edges with three equivalent SLa2Yb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three La3+ atoms. In the sixth S2- site, S2- is bonded to one Yb3+ and four La3+ atoms to form distorted SLa4Yb square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with two equivalent SLa4Yb square pyramids, an edgeedge with one SLa2Yb2 tetrahedra, an edgeedge with one SLa3Yb2 trigonal bipyramid, and edges with two equivalent SLaYb3 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent La3+ atoms. In the eighth S2- site, S2- is bonded to two Yb3+ and two equivalent La3+ atoms to form SLa2Yb2 tetrahedra that share corners with six SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with four SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the ninth S2- site, S2- is bonded to two equivalent Yb3+ and two La3+ atoms to form distorted SLa2Yb2 trigonal pyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with three SLaYb3 trigonal pyramids, and edges with three equivalent SLa2Yb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYbS3 by Materials Project

YbLaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.69 Å) and four longer (2.89 Å) Yb–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent La3+ atoms to form corner-sharing SLa2Yb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(YbS2)3 by Materials Project

La(YbS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with four equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–75°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 pentagonal pyramids, corners with three equivalent YbS5 square pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.13 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–S bond distances ranging from 2.60–2.96 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with five SYb4 tetrahedra, corners with four equivalent SLa3Yb2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 tetrahedra that share corners with five SYb4 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent La3+, and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent La3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SLa3Yb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYbS3 by Materials Project

YbLaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There are a spread of Yb–S bond distances ranging from 2.70–2.85 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗