Materials Data on Li2Ca(SiN2)2 by Materials Project

doi:10.17188/1727062

Title: Materials Data on Li2Ca(SiN2)2 by Materials Project

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Abstract

Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-1199122

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-Li-N-Si; Li2Ca(SiN2)2; crystal structure

OSTI Identifier:: 1727062

DOI:: https://doi.org/10.17188/1727062

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                    Materials Data on Li2Ca(SiN2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727062.

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                    Materials Data on Li2Ca(SiN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727062

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                    2020.  
"Materials Data on Li2Ca(SiN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727062.  https://www.osti.gov/servlets/purl/1727062. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1727062,

  title        = {Materials Data on Li2Ca(SiN2)2 by Materials Project},

  
  abstractNote = {Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.},

  doi          = {10.17188/1727062},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1727062

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