Materials Data on Cr7Se8 by Materials Project

doi:10.17188/1285028

Title: Materials Data on Cr7Se8 by Materials Project

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Abstract

Cr7Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.65 Å) and four longer (2.66 Å) Cr–Se bond lengths. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.60–2.69 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.71 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.75 Å. There are three inequivalent Se2- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-696673

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; Cr7Se8; Cr-Se

OSTI Identifier:: 1285028

DOI:: https://doi.org/10.17188/1285028

Citation Formats


                    The Materials Project. Materials Data on Cr7Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285028.

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                    The Materials Project. Materials Data on Cr7Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285028

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                    The Materials Project. 2020.  
"Materials Data on Cr7Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285028.  https://www.osti.gov/servlets/purl/1285028. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285028,

  title        = {Materials Data on Cr7Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr7Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.65 Å) and four longer (2.66 Å) Cr–Se bond lengths. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.60–2.69 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.71 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.75 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the third Se2- site, Se2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 trigonal bipyramids.},

  doi          = {10.17188/1285028},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285028

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