Materials Data on Mn7BiO12 by Materials Project

doi:10.17188/1686634

Title: Materials Data on Mn7BiO12 by Materials Project

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Abstract

BiMn7O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1188529

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; Mn7BiO12; Bi-Mn-O

OSTI Identifier:: 1686634

DOI:: https://doi.org/10.17188/1686634

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                    The Materials Project. Materials Data on Mn7BiO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686634.

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                    The Materials Project. Materials Data on Mn7BiO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686634

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                    The Materials Project. 2020.  
"Materials Data on Mn7BiO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686634.  https://www.osti.gov/servlets/purl/1686634. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1686634,

  title        = {Materials Data on Mn7BiO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiMn7O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom.},

  doi          = {10.17188/1686634},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686634

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