Materials Data on Li7VN4 by Materials Project

doi:10.17188/1208285

Title: Materials Data on Li7VN4 by Materials Project

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Abstract

Li7VN4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.15 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.15 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.20 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-4604

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; Li7VN4; Li-N-V

OSTI Identifier:: 1208285

DOI:: https://doi.org/10.17188/1208285

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                    The Materials Project. Materials Data on Li7VN4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208285.

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                    The Materials Project. Materials Data on Li7VN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208285

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                    The Materials Project. 2020.  
"Materials Data on Li7VN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208285.  https://www.osti.gov/servlets/purl/1208285. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1208285,

  title        = {Materials Data on Li7VN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li7VN4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.15 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.15 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.20 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.85 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one V5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom.},

  doi          = {10.17188/1208285},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208285

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