Materials Data on MnV2O8 by Materials Project

doi:10.17188/1656406

Title: Materials Data on MnV2O8 by Materials Project

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Abstract

V2MnO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V+4.50+ 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 16–31°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203804

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; MnV2O8; Mn-O-V

OSTI Identifier:: 1656406

DOI:: https://doi.org/10.17188/1656406

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                    The Materials Project. Materials Data on MnV2O8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656406.

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                    The Materials Project. Materials Data on MnV2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656406

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                    The Materials Project. 2019.  
"Materials Data on MnV2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656406.  https://www.osti.gov/servlets/purl/1656406. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1656406,

  title        = {Materials Data on MnV2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2MnO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V+4.50+ 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 16–31°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms.},

  doi          = {10.17188/1656406},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1656406

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