Materials Data on MnV4NiO12 by Materials Project

doi:10.17188/1309039

Title: Materials Data on MnV4NiO12 by Materials Project

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Abstract

V4MnNiO12 crystallizes in the monoclinic C2 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 a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Ni–Omore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-853162

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; MnV4NiO12; Mn-Ni-O-V

OSTI Identifier:: 1309039

DOI:: https://doi.org/10.17188/1309039

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                    The Materials Project. Materials Data on MnV4NiO12 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1309039.

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                    The Materials Project. Materials Data on MnV4NiO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309039

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                    The Materials Project. 2017.  
"Materials Data on MnV4NiO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309039.  https://www.osti.gov/servlets/purl/1309039. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1309039,

  title        = {Materials Data on MnV4NiO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V4MnNiO12 crystallizes in the monoclinic C2 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 a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom.},

  doi          = {10.17188/1309039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1309039

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