Materials Data on CaMn4O8 by Materials Project

doi:10.17188/1318090

Title: Materials Data on CaMn4O8 by Materials Project

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Abstract

CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.50+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mvc-11037

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; CaMn4O8; Ca-Mn-O

OSTI Identifier:: 1318090

DOI:: https://doi.org/10.17188/1318090

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                    The Materials Project. Materials Data on CaMn4O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318090.

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                    The Materials Project. Materials Data on CaMn4O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318090

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                    The Materials Project. 2020.  
"Materials Data on CaMn4O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318090.  https://www.osti.gov/servlets/purl/1318090. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1318090,

  title        = {Materials Data on CaMn4O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.50+ atoms.},

  doi          = {10.17188/1318090},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318090

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Materials Data on CaMn4O8 by Materials Project

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