Materials Data on MnV2O7 by Materials Project

doi:10.17188/1672425

Title: Materials Data on MnV2O7 by Materials Project

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Abstract

V2MnO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+more »« less

Authors:: The Materials Project

Publication Date:: Tue Nov 05 00:00:00 EST 2019

Other Number(s):: mp-1189063

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; MnV2O7; Mn-O-V

OSTI Identifier:: 1672425

DOI:: https://doi.org/10.17188/1672425

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                    The Materials Project. Materials Data on MnV2O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672425.

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                    The Materials Project. Materials Data on MnV2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672425

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                    The Materials Project. 2019.  
"Materials Data on MnV2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672425.  https://www.osti.gov/servlets/purl/1672425. Pub date:Tue Nov 05 00:00:00 EST 2019

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@article{osti_1672425,

  title        = {Materials Data on MnV2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2MnO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom.},

  doi          = {10.17188/1672425},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Nov 05 00:00:00 EST 2019},

  month        = {Tue Nov 05 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1672425

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