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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr19S30 by Materials Project

Cr19S30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Cr+3.16+ sites. In the first Cr+3.16+ site, Cr+3.16+ 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 45–47°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the second Cr+3.16+ site, Cr+3.16+ 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 46–47°. There are a spread of Cr–S bond distances ranging from 2.37–2.41 Å. In the third Cr+3.16+ site, Cr+3.16+ 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 45–47°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fourth Cr+3.16+ site, Cr+3.16+ 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 50–52°. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. In the fifth Cr+3.16+ site, Cr+3.16+ 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 50–51°. There are a spread of Cr–S bond distances ranging from 2.32–2.48 Å. In the sixth Cr+3.16+ site, Cr+3.16+ 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 50–51°. There are a spread of Cr–S bond distances ranging from 2.32–2.48 Å. In the seventh Cr+3.16+ site, Cr+3.16+ 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 46–47°. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the eighth Cr+3.16+ site, Cr+3.16+ 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 49–51°. There are a spread of Cr–S bond distances ranging from 2.37–2.43 Å. In the ninth Cr+3.16+ site, Cr+3.16+ 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 45–51°. There are a spread of Cr–S bond distances ranging from 2.40–2.44 Å. In the tenth Cr+3.16+ site, Cr+3.16+ 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 45–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.44 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr19S30 by Materials Project

Cr19S30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Cr+3.16+ sites. In the first Cr+3.16+ site, Cr+3.16+ 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 50–51°. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the second Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. In the third Cr+3.16+ site, Cr+3.16+ 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 a spread of Cr–S bond distances ranging from 2.36–2.43 Å. In the fourth Cr+3.16+ site, Cr+3.16+ 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 50–51°. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.16+ site, Cr+3.16+ 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 a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the sixth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and edge-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 seventh Cr+3.16+ site, Cr+3.16+ 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 a spread of Cr–S bond distances ranging from 2.34–2.43 Å. In the eighth Cr+3.16+ site, Cr+3.16+ 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 a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the ninth Cr+3.16+ site, Cr+3.16+ 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 46–51°. There are a spread of Cr–S bond distances ranging from 2.40–2.44 Å. In the tenth Cr+3.16+ site, Cr+3.16+ 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 a spread of Cr–S bond distances ranging from 2.39–2.44 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms.

36 MATERIALS SCIENCE↗