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DOE OSTI2020

Materials Data on Cr5S6 by Materials Project

Cr5S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are seven inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.39 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Cr–S bond lengths are 2.49 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–S bond lengths. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.47 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are three shorter (2.41 Å) and three longer (2.47 Å) Cr–S bond lengths. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Cr–S bond lengths are 2.42 Å. In the seventh Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2S3 by Materials Project

Cr2S3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–S bond lengths are 2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–S bond lengths are 2.43 Å. S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS2 by Materials Project

CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrS2 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS by Materials Project

CrS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.43 Å. S2- is bonded to six equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SCr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2S3 by Materials Project

Cr2S3 is Corundum-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.44 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are three shorter (2.42 Å) and three longer (2.43 Å) Cr–S bond lengths. 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 octahedral tilt angles are 45°. All Cr–S bond lengths are 2.41 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.44 Å) Cr–S bond lengths. There are two 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 rectangular see-saw-like geometry to four Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5S8 by Materials Project

Cr5S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine 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 and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–S bond distances ranging from 2.34–2.43 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 octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.34–2.45 Å. In the third 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 octahedral tilt angles are 46°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.41–2.43 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.30–2.49 Å. In the sixth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the seventh 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 octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. In the eighth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–S bond distances ranging from 2.30–2.50 Å. In the ninth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. 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 rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS2 by Materials Project

CrS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CrS2 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.34–2.50 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.49 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2S3 by Materials Project

Cr2S3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. 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 octahedral tilt angles are 51°. There are three shorter (2.37 Å) and three longer (2.42 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are three shorter (2.36 Å) and three longer (2.44 Å) Cr–S bond lengths. 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 octahedral tilt angles are 46°. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. 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 octahedral tilt angles are 48°. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. There are two 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 rectangular see-saw-like geometry to four Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2S3 by Materials Project

Cr2S3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are three shorter (2.37 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.40 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–S bond lengths are 2.38 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.38 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.41 Å. There are four 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 rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5S8 by Materials Project

Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight 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 corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.39–2.41 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.29–2.48 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.30–2.47 Å. In the sixth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–S bond distances ranging from 2.32–2.40 Å. In the seventh 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 48–50°. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the eighth 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 50–51°. There are a spread of Cr–S bond distances ranging from 2.30–2.44 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the second S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.46–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2S5 by Materials Project

Cr2S5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr2S5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.34 Å. In the second Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. In the third Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. In the fourth Cr5+ site, Cr5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 1.99–2.33 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cr5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the ninth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the tenth S2- site, S2- is bonded in a single-bond geometry to one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS2 by Materials Project

CrS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS2 by Materials Project

CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the third Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.

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