Materials Data on Cr2S3 by Materials Project

doi:10.17188/1308141

Title: Materials Data on Cr2S3 by Materials Project

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Abstract

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 formmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-849083

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; Cr2S3; Cr-S

OSTI Identifier:: 1308141

DOI:: https://doi.org/10.17188/1308141

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                    The Materials Project. Materials Data on Cr2S3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308141.

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                    The Materials Project. Materials Data on Cr2S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308141

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                    The Materials Project. 2020.  
"Materials Data on Cr2S3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308141.  https://www.osti.gov/servlets/purl/1308141. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1308141,

  title        = {Materials Data on Cr2S3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1308141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1308141

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