Materials Data on V3(HO4)2 by Materials Project

doi:10.17188/1278848

Title: Materials Data on V3(HO4)2 by Materials Project

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Abstract

H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H2V3O8 sheets oriented in the (0, 1, 0) direction. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.74–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-626913

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; V3(HO4)2; H-O-V

OSTI Identifier:: 1278848

DOI:: https://doi.org/10.17188/1278848

Citation Formats


                    The Materials Project. Materials Data on V3(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278848.

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                    The Materials Project. Materials Data on V3(HO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278848

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                    The Materials Project. 2020.  
"Materials Data on V3(HO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278848.  https://www.osti.gov/servlets/purl/1278848. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1278848,

  title        = {Materials Data on V3(HO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H2V3O8 sheets oriented in the (0, 1, 0) direction. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.74–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms.},

  doi          = {10.17188/1278848},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1278848

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H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.25 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging frommore »« less
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