Materials Data on La2Si4CN6 by Materials Project

doi:10.17188/1276719

Title: Materials Data on La2Si4CN6 by Materials Project

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Abstract

La2Si4N6C crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted square pyramidal geometry to five N3- atoms. There are a spread of La–N bond distances ranging from 2.48–2.57 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.34–2.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.72 Å. C4- is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.41 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-579616

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; La2Si4CN6; C-La-N-Si

OSTI Identifier:: 1276719

DOI:: https://doi.org/10.17188/1276719

Citation Formats


                    The Materials Project. Materials Data on La2Si4CN6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276719.

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                    The Materials Project. Materials Data on La2Si4CN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276719

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                    The Materials Project. 2020.  
"Materials Data on La2Si4CN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276719.  https://www.osti.gov/servlets/purl/1276719. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276719,

  title        = {Materials Data on La2Si4CN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Si4N6C crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted square pyramidal geometry to five N3- atoms. There are a spread of La–N bond distances ranging from 2.48–2.57 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.34–2.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.72 Å. C4- is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.41 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+, one Si4+, and one C4- atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent La3+ and one C4- atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Si4+ atoms.},

  doi          = {10.17188/1276719},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276719

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