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All sourcesNASA NTRSDOE OSTI
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 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 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↗