Materials Data on Mn8Cl3O10 by Materials Project

doi:10.17188/1200986

Title: Materials Data on Mn8Cl3O10 by Materials Project

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Abstract

Mn8O10Cl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn+2.88+ sites. In the first Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.65 Å) Mn–Cl bond lengths. In the second Mn+2.88+ site, Mn+2.88+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the third Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.09 Å) Mn–O bond lengths. In the fourth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.92 Å. In the fifth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-25773

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; Mn8Cl3O10; Cl-Mn-O

OSTI Identifier:: 1200986

DOI:: https://doi.org/10.17188/1200986

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                    The Materials Project. Materials Data on Mn8Cl3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200986.

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                    The Materials Project. Materials Data on Mn8Cl3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200986

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                    The Materials Project. 2020.  
"Materials Data on Mn8Cl3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200986.  https://www.osti.gov/servlets/purl/1200986. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1200986,

  title        = {Materials Data on Mn8Cl3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn8O10Cl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn+2.88+ sites. In the first Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.65 Å) Mn–Cl bond lengths. In the second Mn+2.88+ site, Mn+2.88+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the third Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.09 Å) Mn–O bond lengths. In the fourth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.92 Å. In the fifth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.88+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. There is two shorter (1.89 Å) and one longer (2.09 Å) O–Mn bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Mn+2.88+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Mn+2.88+ atoms.},

  doi          = {10.17188/1200986},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1200986

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