Materials Data on Ca14Si19 by Materials Project

doi:10.17188/1203062

Title: Materials Data on Ca14Si19 by Materials Project

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Abstract

Ca14Si19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.97–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.90–3.15 Å. In the third Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in an octahedral geometry to six equivalent Si+1.47- atoms. All Ca–Si bond lengths are 3.23 Å. There are five inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two Si+1.47- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si+1.47- site, Si+1.47- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-29013

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; Ca14Si19; Ca-Si

OSTI Identifier:: 1203062

DOI:: https://doi.org/10.17188/1203062

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                    The Materials Project. Materials Data on Ca14Si19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203062.

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                    The Materials Project. Materials Data on Ca14Si19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203062

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                    The Materials Project. 2020.  
"Materials Data on Ca14Si19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203062.  https://www.osti.gov/servlets/purl/1203062. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1203062,

  title        = {Materials Data on Ca14Si19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca14Si19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.97–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.90–3.15 Å. In the third Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in an octahedral geometry to six equivalent Si+1.47- atoms. All Ca–Si bond lengths are 3.23 Å. There are five inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two Si+1.47- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Si+1.47- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.47- site, Si+1.47- is bonded in a 10-coordinate geometry to seven Ca2+ and three equivalent Si+1.47- atoms. In the fourth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three Si+1.47- atoms. The Si–Si bond length is 2.39 Å. In the fifth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three equivalent Si+1.47- atoms.},

  doi          = {10.17188/1203062},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203062

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