Materials Data on Ca3Mn by Materials Project

doi:10.17188/1756950

Title: Materials Data on Ca3Mn by Materials Project

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Abstract

Ca3Mn is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mn4 tetrahedra. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Mn bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1183485

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; Ca3Mn; Ca-Mn

OSTI Identifier:: 1756950

DOI:: https://doi.org/10.17188/1756950

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                    The Materials Project. Materials Data on Ca3Mn by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1756950.

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                    The Materials Project. Materials Data on Ca3Mn by Materials Project.  United States.  doi:https://doi.org/10.17188/1756950

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                    The Materials Project. 2020.  
"Materials Data on Ca3Mn by Materials Project".  United States.  doi:https://doi.org/10.17188/1756950.  https://www.osti.gov/servlets/purl/1756950. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1756950,

  title        = {Materials Data on Ca3Mn by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Mn is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mn4 tetrahedra. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Mn bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.},

  doi          = {10.17188/1756950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1756950

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