Materials Data on Cr5S8 by Materials Project

doi:10.17188/1308142

Title: Materials Data on Cr5S8 by Materials Project

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Abstract

Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ 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 49–52°. There are a spread of Cr–S bond distances ranging from 2.39–2.41 Å. In the second Cr+3.20+ site, Cr+3.20+ 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 48–53°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ 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 52°. There are a spread of Cr–S bond distances ranging from 2.29–2.48 Å. In the fourth Cr+3.20+ site, Cr+3.20+ 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 53°. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. In the fifth Cr+3.20+ site, Cr+3.20+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-849084

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; Cr5S8; Cr-S

OSTI Identifier:: 1308142

DOI:: https://doi.org/10.17188/1308142

Citation Formats


                    The Materials Project. Materials Data on Cr5S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308142.

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                    The Materials Project. Materials Data on Cr5S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308142

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                    The Materials Project. 2020.  
"Materials Data on Cr5S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308142.  https://www.osti.gov/servlets/purl/1308142. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1308142,

  title        = {Materials Data on Cr5S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ 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 49–52°. There are a spread of Cr–S bond distances ranging from 2.39–2.41 Å. In the second Cr+3.20+ site, Cr+3.20+ 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 48–53°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ 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 52°. There are a spread of Cr–S bond distances ranging from 2.29–2.48 Å. In the fourth Cr+3.20+ site, Cr+3.20+ 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 53°. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. In the fifth Cr+3.20+ site, Cr+3.20+ 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 52°. There are a spread of Cr–S bond distances ranging from 2.30–2.47 Å. In the sixth Cr+3.20+ site, Cr+3.20+ 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 a spread of Cr–S bond distances ranging from 2.32–2.40 Å. In the seventh Cr+3.20+ site, Cr+3.20+ 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 48–50°. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the eighth Cr+3.20+ site, Cr+3.20+ 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 50–51°. There are a spread of Cr–S bond distances ranging from 2.30–2.44 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the second S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.},

  doi          = {10.17188/1308142},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308142

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