Materials Data on Cr4Te3S by Materials Project

doi:10.17188/1759270

Title: Materials Data on Cr4Te3S by Materials Project

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Abstract

Cr4Te3S is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five Te2- and one S2- atom to form a mixture of edge, face, and corner-sharing CrTe5S octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cr–Te bond distances ranging from 2.83–2.88 Å. The Cr–S bond length is 2.58 Å. In the second Cr2+ site, Cr2+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Cr–Te bond distances ranging from 2.79–2.91 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cr–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. S2- is bonded in a 6-coordinate geometry to six Cr2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1226328

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; Cr4Te3S; Cr-S-Te

OSTI Identifier:: 1759270

DOI:: https://doi.org/10.17188/1759270

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                    The Materials Project. Materials Data on Cr4Te3S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759270.

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                    The Materials Project. Materials Data on Cr4Te3S by Materials Project.  United States.  doi:https://doi.org/10.17188/1759270

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                    The Materials Project. 2020.  
"Materials Data on Cr4Te3S by Materials Project".  United States.  doi:https://doi.org/10.17188/1759270.  https://www.osti.gov/servlets/purl/1759270. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759270,

  title        = {Materials Data on Cr4Te3S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr4Te3S is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five Te2- and one S2- atom to form a mixture of edge, face, and corner-sharing CrTe5S octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cr–Te bond distances ranging from 2.83–2.88 Å. The Cr–S bond length is 2.58 Å. In the second Cr2+ site, Cr2+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Cr–Te bond distances ranging from 2.79–2.91 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cr–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. S2- is bonded in a 6-coordinate geometry to six Cr2+ atoms.},

  doi          = {10.17188/1759270},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1759270

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