Materials Data on MnSe2O9 by Materials Project

doi:10.17188/1724768

Title: Materials Data on MnSe2O9 by Materials Project

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Abstract

(Mn(SeO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Mn(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Mn(SeO4)2 sheet, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198766

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; MnSe2O9; Mn-O-Se

OSTI Identifier:: 1724768

DOI:: https://doi.org/10.17188/1724768

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                    The Materials Project. Materials Data on MnSe2O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724768.

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                    The Materials Project. Materials Data on MnSe2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724768

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                    The Materials Project. 2019.  
"Materials Data on MnSe2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724768.  https://www.osti.gov/servlets/purl/1724768. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1724768,

  title        = {Materials Data on MnSe2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Mn(SeO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Mn(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Mn(SeO4)2 sheet, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mn and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Se atom.},

  doi          = {10.17188/1724768},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724768

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