Materials Data on V3H4NO8 by Materials Project

doi:10.17188/1298199

Title: Materials Data on V3H4NO8 by Materials Project

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Abstract

NH4V3O8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, 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 1.64–2.00 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-768097

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; V3H4NO8; H-N-O-V

OSTI Identifier:: 1298199

DOI:: https://doi.org/10.17188/1298199

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                    The Materials Project. Materials Data on V3H4NO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298199.

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                    The Materials Project. Materials Data on V3H4NO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298199

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                    The Materials Project. 2020.  
"Materials Data on V3H4NO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298199.  https://www.osti.gov/servlets/purl/1298199. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1298199,

  title        = {Materials Data on V3H4NO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NH4V3O8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, 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 1.64–2.00 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.},

  doi          = {10.17188/1298199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298199

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