Materials Data on Li2CaN2 by Materials Project

doi:10.17188/1651958

Title: Materials Data on Li2CaN2 by Materials Project

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Abstract

Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1069755

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; Li2CaN2; Ca-Li-N

OSTI Identifier:: 1651958

DOI:: https://doi.org/10.17188/1651958

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                    The Materials Project. Materials Data on Li2CaN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651958.

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                    The Materials Project. Materials Data on Li2CaN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651958

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                    The Materials Project. 2020.  
"Materials Data on Li2CaN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651958.  https://www.osti.gov/servlets/purl/1651958. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1651958,

  title        = {Materials Data on Li2CaN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.},

  doi          = {10.17188/1651958},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651958

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