Materials Data on MnV(PO4)2 by Materials Project

doi:10.17188/1695404

Title: Materials Data on MnV(PO4)2 by Materials Project

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Abstract

VMn(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 pentagonal pyramids that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.95–2.07 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent VO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent VO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, a cornercorner with onemore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1176429

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; MnV(PO4)2; Mn-O-P-V

OSTI Identifier:: 1695404

DOI:: https://doi.org/10.17188/1695404

Citation Formats


                    The Materials Project. Materials Data on MnV(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695404.

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                    The Materials Project. Materials Data on MnV(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695404

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                    The Materials Project. 2020.  
"Materials Data on MnV(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695404.  https://www.osti.gov/servlets/purl/1695404. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1695404,

  title        = {Materials Data on MnV(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VMn(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 pentagonal pyramids that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.95–2.07 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent VO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent VO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.},

  doi          = {10.17188/1695404},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1695404

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