Materials Data on Cs2VCl5O4 by Materials Project

doi:10.17188/1655697

Title: Materials Data on Cs2VCl5O4 by Materials Project

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Abstract

Cs2VO4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.34–3.67 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.84 Å. Both V–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to one V atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one V atom. In the second Cl site, Cl is bonded in a see-saw-like geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a linear geometry to two equivalent Cs atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1102108

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; Cs2VCl5O4; Cl-Cs-O-V

OSTI Identifier:: 1655697

DOI:: https://doi.org/10.17188/1655697

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                    The Materials Project. Materials Data on Cs2VCl5O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655697.

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                    The Materials Project. Materials Data on Cs2VCl5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655697

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                    The Materials Project. 2020.  
"Materials Data on Cs2VCl5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655697.  https://www.osti.gov/servlets/purl/1655697. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1655697,

  title        = {Materials Data on Cs2VCl5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2VO4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.34–3.67 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.84 Å. Both V–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to one V atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one V atom. In the second Cl site, Cl is bonded in a see-saw-like geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a linear geometry to two equivalent Cs atoms.},

  doi          = {10.17188/1655697},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655697

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