Materials Data on V3As2O9 by Materials Project

doi:10.17188/1757906

Title: Materials Data on V3As2O9 by Materials Project

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Abstract

V3As2O9 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3As2O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.04 Å) V–O bond length. As+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one As+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1194395

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; V3As2O9; As-O-V

OSTI Identifier:: 1757906

DOI:: https://doi.org/10.17188/1757906

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                    The Materials Project. Materials Data on V3As2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757906.

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                    The Materials Project. Materials Data on V3As2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757906

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                    The Materials Project. 2020.  
"Materials Data on V3As2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757906.  https://www.osti.gov/servlets/purl/1757906. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757906,

  title        = {Materials Data on V3As2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V3As2O9 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3As2O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.04 Å) V–O bond length. As+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one As+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.},

  doi          = {10.17188/1757906},

  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/10.17188/1757906

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