Materials Data on LiZrN2 by Materials Project

doi:10.17188/1651542

Title: Materials Data on LiZrN2 by Materials Project

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Abstract

LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four N+2.50- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.26 Å. Zr4+ is bonded to six N+2.50- atoms to form edge-sharing ZrN6 octahedra. There are a spread of Zr–N bond distances ranging from 2.16–2.27 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted NLiZr3 tetrahedra that share corners with six equivalent NLi3Zr3 octahedra, corners with six equivalent NLiZr3 tetrahedra, and edges with three equivalent NLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second N+2.50- site, N+2.50- is bonded to three equivalent Li1+ and three equivalent Zr4+ atoms to form NLi3Zr3 octahedra that share corners with six equivalent NLiZr3 tetrahedra, edges with six equivalent NLi3Zr3 octahedra, and edges with three equivalent NLiZr3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1222451

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; LiZrN2; Li-N-Zr

OSTI Identifier:: 1651542

DOI:: https://doi.org/10.17188/1651542

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                    The Materials Project. Materials Data on LiZrN2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651542.

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                    The Materials Project. Materials Data on LiZrN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651542

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                    The Materials Project. 2019.  
"Materials Data on LiZrN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651542.  https://www.osti.gov/servlets/purl/1651542. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651542,

  title        = {Materials Data on LiZrN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four N+2.50- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.26 Å. Zr4+ is bonded to six N+2.50- atoms to form edge-sharing ZrN6 octahedra. There are a spread of Zr–N bond distances ranging from 2.16–2.27 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted NLiZr3 tetrahedra that share corners with six equivalent NLi3Zr3 octahedra, corners with six equivalent NLiZr3 tetrahedra, and edges with three equivalent NLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second N+2.50- site, N+2.50- is bonded to three equivalent Li1+ and three equivalent Zr4+ atoms to form NLi3Zr3 octahedra that share corners with six equivalent NLiZr3 tetrahedra, edges with six equivalent NLi3Zr3 octahedra, and edges with three equivalent NLiZr3 tetrahedra.},

  doi          = {10.17188/1651542},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651542

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