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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3(CrS3)2 by Materials Project

Ba3(CrS3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with two equivalent CrS6 octahedra, corners with two equivalent CrS6 pentagonal pyramids, edges with four equivalent BaS8 hexagonal bipyramids, edges with three equivalent CrS6 pentagonal pyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.21–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent BaS8 hexagonal bipyramids, faces with six equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 pentagonal pyramids. All Cr–S bond lengths are 2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form distorted CrS6 pentagonal pyramids that share corners with six equivalent BaS8 hexagonal bipyramids, edges with nine equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. All Cr–S bond lengths are 2.50 Å. S2- is bonded to four equivalent Ba2+ and two Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCr4S7 by Materials Project

BaCr4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Cr5S8)2 by Materials Project

Ba(Cr5S8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.34–3.60 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.38 Å) and two longer (2.41 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCrS2 by Materials Project

BaCrS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent S2- atoms to form distorted BaS5 square pyramids that share corners with four equivalent BaS5 square pyramids, corners with five equivalent CrS5 trigonal bipyramids, and edges with eight equivalent BaS5 square pyramids. There are one shorter (3.17 Å) and four longer (3.29 Å) Ba–S bond lengths. Cr2+ is bonded to five S2- atoms to form distorted CrS5 trigonal bipyramids that share corners with five equivalent BaS5 square pyramids, corners with four equivalent CrS5 trigonal bipyramids, and edges with four equivalent CrS5 trigonal bipyramids. There are one shorter (2.40 Å) and four longer (2.45 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to five equivalent Ba2+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing SBa5Cr octahedra. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CrS2)5 by Materials Project

Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Cr+3.20+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗