Materials Data on V2O2F3 by Materials Project

doi:10.17188/1294822

Title: Materials Data on V2O2F3 by Materials Project

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Abstract

V2O2F3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the second V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the second F1- site, F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-764379

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; V2O2F3; F-O-V

OSTI Identifier:: 1294822

DOI:: https://doi.org/10.17188/1294822

Citation Formats


                    The Materials Project. Materials Data on V2O2F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1294822.

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                    The Materials Project. Materials Data on V2O2F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1294822

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                    The Materials Project. 2020.  
"Materials Data on V2O2F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1294822.  https://www.osti.gov/servlets/purl/1294822. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1294822,

  title        = {Materials Data on V2O2F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2O2F3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the second V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms.},

  doi          = {10.17188/1294822},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1294822

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