Materials Data on CaMn2O5 by Materials Project

doi:10.17188/1318556

Title: Materials Data on CaMn2O5 by Materials Project

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Abstract

CaMn2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.68 Å. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.74–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mvc-12542

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; CaMn2O5; Ca-Mn-O

OSTI Identifier:: 1318556

DOI:: https://doi.org/10.17188/1318556

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                    The Materials Project. Materials Data on CaMn2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318556.

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                    The Materials Project. Materials Data on CaMn2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318556

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                    The Materials Project. 2020.  
"Materials Data on CaMn2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318556.  https://www.osti.gov/servlets/purl/1318556. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1318556,

  title        = {Materials Data on CaMn2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMn2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.68 Å. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.74–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn4+ atom.},

  doi          = {10.17188/1318556},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1318556

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