Materials Data on Mn2BrO3 by Materials Project

doi:10.17188/1663729

Title: Materials Data on Mn2BrO3 by Materials Project

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Abstract

Mn2O3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing MnBr2O4 octahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Br bond lengths are 2.71 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Br1- atom to form distorted edge-sharing MnBrO5 octahedra. There is three shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. The Mn–Br bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.90 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.98 Å. Br1- is bonded in a 6-coordinate geometry to three Mn+3.50+ and three O2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1190924

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; Mn2BrO3; Br-Mn-O

OSTI Identifier:: 1663729

DOI:: https://doi.org/10.17188/1663729

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                    The Materials Project. Materials Data on Mn2BrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663729.

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                    The Materials Project. Materials Data on Mn2BrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663729

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                    The Materials Project. 2020.  
"Materials Data on Mn2BrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663729.  https://www.osti.gov/servlets/purl/1663729. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1663729,

  title        = {Materials Data on Mn2BrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2O3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing MnBr2O4 octahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Br bond lengths are 2.71 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Br1- atom to form distorted edge-sharing MnBrO5 octahedra. There is three shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. The Mn–Br bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.90 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.98 Å. Br1- is bonded in a 6-coordinate geometry to three Mn+3.50+ and three O2- atoms.},

  doi          = {10.17188/1663729},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663729

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