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Title: Materials Data on Cr19S30 by Materials Project

Abstract

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 tomore » 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.« less

Publication Date:
Other Number(s):
mp-1226578
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cr19S30; Cr-S
OSTI Identifier:
1753063
DOI:
https://doi.org/10.17188/1753063

Citation Formats

The Materials Project. Materials Data on Cr19S30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753063.
The Materials Project. Materials Data on Cr19S30 by Materials Project. United States. doi:https://doi.org/10.17188/1753063
The Materials Project. 2020. "Materials Data on Cr19S30 by Materials Project". United States. doi:https://doi.org/10.17188/1753063. https://www.osti.gov/servlets/purl/1753063. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753063,
title = {Materials Data on Cr19S30 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1753063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}