Materials Data on Li5NCl2 by Materials Project

doi:10.17188/1203279

Title: Materials Data on Li5NCl2 by Materials Project

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Abstract

Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-29151

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; Li5NCl2; Cl-Li-N

OSTI Identifier:: 1203279

DOI:: https://doi.org/10.17188/1203279

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                    The Materials Project. Materials Data on Li5NCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203279.

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                    The Materials Project. Materials Data on Li5NCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203279

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                    The Materials Project. 2020.  
"Materials Data on Li5NCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203279.  https://www.osti.gov/servlets/purl/1203279. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1203279,

  title        = {Materials Data on Li5NCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1203279},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203279

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