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DOE OSTI2020

Materials Data on Yb(SmS2)2 by Materials Project

Yb(SmS2)2 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 SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.84 Å) and four longer (3.03 Å) Yb–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.03 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Sm3+ atoms to form a mixture of distorted edge, face, and corner-sharing SYb2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2SmS4 by Materials Project

Yb2SmS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb+2.50+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–3.06 Å. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent YbS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent YbS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (2.93 Å) Sm–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Yb+2.50+ and two equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sm3S8 by Materials Project

Yb3Sm3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.08 Å. In the second Yb+2.33+ site, Yb+2.33+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–3.04 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (3.00 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with two equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with two equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms. In the second S2- site, S2- is bonded to three Yb+2.33+ and three Sm3+ atoms to form a mixture of distorted face and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4SmS5 by Materials Project

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent SmS6 octahedra, and edges with nine YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSmS2 by Materials Project

YbSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–S bond lengths are 2.80 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.84 Å. S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of corner and edge-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSm3S4 by Materials Project

YbSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.81 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.81 Å) and three longer (2.87 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4SmS5 by Materials Project

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.82 Å) and one longer (2.86 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SmS6 octahedra, corners with five YbS6 octahedra, and edges with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.82 Å) and two longer (2.84 Å) Yb–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.85 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb2+ and one Sm2+ atom to form a mixture of edge and corner-sharing SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb2+ and four equivalent Sm2+ atoms to form SYb2Sm4 octahedra that share corners with six SYb2Sm4 octahedra and edges with twelve SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The S–Yb bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSm4S5 by Materials Project

YbSm4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.81 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.80 Å) and three longer (2.89 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Sm2S11)2 by Materials Project

Yb11(Sm2S11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of Yb–S bond distances ranging from 2.72–2.97 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.36 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form distorted YbS6 square pyramids that share a cornercorner with one SYb3Sm2S octahedra, corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, corners with two equivalent YbS5 square pyramids, and edges with two equivalent YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.10 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent SYb3Sm2S octahedra, corners with two equivalent YbS6 square pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.65–3.05 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent YbS5 square pyramids and edges with two equivalent YbS6 octahedra. There are two shorter (2.67 Å) and four longer (2.97 Å) Yb–S bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–2.99 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted edge and corner-sharing SYb4 tetrahedra. In the third S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share a cornercorner with one SYb3Sm2S octahedra, corners with six SYb3Sm tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one S2- atom to form distorted SYb3Sm2S octahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with three YbS6 square pyramids, corners with five SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with three equivalent SYb3Sm2S octahedra, edges with two equivalent SYb4 tetrahedra, and edges with three SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with two equivalent SYb3Sm2S octahedra, corners with five SYb3Sm tetrahedra, an edgeedge with one SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the eighth S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb4 tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the ninth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb3Sm2S octahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. In the tenth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with eight SYb4 tetrahedra, corners with four equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with three SYb3Sm tetrahedra, edges with two equivalent SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗