Materials Data on MnTeC5O6F5 by Materials Project

doi:10.17188/1281009

Title: Materials Data on MnTeC5O6F5 by Materials Project

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Abstract

MnC5TeO6F5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four MnC5TeO6F5 clusters. Mn2+ is bonded to five C+3.40+ and one O2- atom to form MnC5O octahedra that share a cornercorner with one TeOF5 octahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.85 Å) and four longer (1.89 Å) Mn–C bond length. The Mn–O bond length is 2.08 Å. There are five inequivalent C+3.40+ sites. In the first C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-650943

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; MnTeC5O6F5; C-F-Mn-O-Te

OSTI Identifier:: 1281009

DOI:: https://doi.org/10.17188/1281009

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                    The Materials Project. Materials Data on MnTeC5O6F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281009.

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                    The Materials Project. Materials Data on MnTeC5O6F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281009

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                    The Materials Project. 2020.  
"Materials Data on MnTeC5O6F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281009.  https://www.osti.gov/servlets/purl/1281009. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1281009,

  title        = {Materials Data on MnTeC5O6F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnC5TeO6F5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four MnC5TeO6F5 clusters. Mn2+ is bonded to five C+3.40+ and one O2- atom to form MnC5O octahedra that share a cornercorner with one TeOF5 octahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.85 Å) and four longer (1.89 Å) Mn–C bond length. The Mn–O bond length is 2.08 Å. There are five inequivalent C+3.40+ sites. In the first C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. Te2- is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MnC5O octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.84 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom.},

  doi          = {10.17188/1281009},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281009

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