Materials Data on Mn20Si12C by Materials Project

doi:10.17188/1749700

Title: Materials Data on Mn20Si12C by Materials Project

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Abstract

Mn20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.44 Å. In the second Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.45 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are a spread of Mn–Si bond distances ranging from 2.39–2.41 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Mn–Si bond lengths. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.63 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222227

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; Mn20Si12C; C-Mn-Si

OSTI Identifier:: 1749700

DOI:: https://doi.org/10.17188/1749700

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                    The Materials Project. Materials Data on Mn20Si12C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749700.

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                    The Materials Project. Materials Data on Mn20Si12C by Materials Project.  United States.  doi:https://doi.org/10.17188/1749700

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                    The Materials Project. 2020.  
"Materials Data on Mn20Si12C by Materials Project".  United States.  doi:https://doi.org/10.17188/1749700.  https://www.osti.gov/servlets/purl/1749700. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749700,

  title        = {Materials Data on Mn20Si12C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.44 Å. In the second Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.45 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are a spread of Mn–Si bond distances ranging from 2.39–2.41 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Mn–Si bond lengths. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.63 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded in a distorted single-bond geometry to five Si+3.33- and one C2- atom. There are a spread of Mn–Si bond distances ranging from 2.40–2.67 Å. The Mn–C bond length is 2.00 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.62 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded in a distorted single-bond geometry to five Si+3.33- and one C2- atom. There are a spread of Mn–Si bond distances ranging from 2.40–2.66 Å. The Mn–C bond length is 2.00 Å. There are four inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the second Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the third Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. C2- is bonded in an octahedral geometry to six Mn+2.10+ atoms.},

  doi          = {10.17188/1749700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749700

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