Materials Data on MnSeO3 by Materials Project

doi:10.17188/1757194

Title: Materials Data on MnSeO3 by Materials Project

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Abstract

MnSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se4+ atom. In the third O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1199914

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; MnSeO3; Mn-O-Se

OSTI Identifier:: 1757194

DOI:: https://doi.org/10.17188/1757194

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                    The Materials Project. Materials Data on MnSeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757194.

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                    The Materials Project. Materials Data on MnSeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757194

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                    The Materials Project. 2020.  
"Materials Data on MnSeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757194.  https://www.osti.gov/servlets/purl/1757194. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757194,

  title        = {Materials Data on MnSeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Se4+ atom.},

  doi          = {10.17188/1757194},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757194

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