Materials Data on Cr19S30 by Materials Project

doi:10.17188/1753063

Title: Materials Data on Cr19S30 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1226578

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

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.

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                    The Materials Project. Materials Data on Cr19S30 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753063

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                    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

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@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         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753063

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