Materials Data on V3(NO4)2 by Materials Project

doi:10.17188/1738791

Title: Materials Data on V3(NO4)2 by Materials Project

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Abstract

V3O8N2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of four ammonia molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. 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 bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1194363

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(NO4)2; N-O-V

OSTI Identifier:: 1738791

DOI:: https://doi.org/10.17188/1738791

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                    The Materials Project. Materials Data on V3(NO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738791.

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                    The Materials Project. Materials Data on V3(NO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738791

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                    The Materials Project. 2020.  
"Materials Data on V3(NO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738791.  https://www.osti.gov/servlets/purl/1738791. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1738791,

  title        = {Materials Data on V3(NO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V3O8N2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of four ammonia molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. 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 bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms.},

  doi          = {10.17188/1738791},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738791

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