Materials Data on MnPO7 by Materials Project

doi:10.17188/1748470

Title: Materials Data on MnPO7 by Materials Project

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Abstract

MnPO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnPO7 sheets oriented in the (0, 0, 1) direction. Mn is bonded to five O atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.26 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.75 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fifth O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1212571

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; MnPO7; Mn-O-P

OSTI Identifier:: 1748470

DOI:: https://doi.org/10.17188/1748470

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                    The Materials Project. Materials Data on MnPO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748470.

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                    The Materials Project. Materials Data on MnPO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748470

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                    The Materials Project. 2020.  
"Materials Data on MnPO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748470.  https://www.osti.gov/servlets/purl/1748470. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1748470,

  title        = {Materials Data on MnPO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnPO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnPO7 sheets oriented in the (0, 0, 1) direction. Mn is bonded to five O atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.26 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.75 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom.},

  doi          = {10.17188/1748470},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748470

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