Materials Data on Cr5Se8 by Materials Project

doi:10.17188/1734348

Title: Materials Data on Cr5Se8 by Materials Project

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Abstract

Cr5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.56 Å) and two longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Se bond distances ranging from 2.45–2.59 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.46–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SeCr4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1104327

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; Cr5Se8; Cr-Se

OSTI Identifier:: 1734348

DOI:: https://doi.org/10.17188/1734348

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                    The Materials Project. Materials Data on Cr5Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734348.

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                    The Materials Project. Materials Data on Cr5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734348

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                    The Materials Project. 2020.  
"Materials Data on Cr5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734348.  https://www.osti.gov/servlets/purl/1734348. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1734348,

  title        = {Materials Data on Cr5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.56 Å) and two longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Se bond distances ranging from 2.45–2.59 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.46–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SeCr4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms.},

  doi          = {10.17188/1734348},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1734348

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