Materials Data on Sr2LiReN4 by Materials Project

doi:10.17188/1187198

Title: Materials Data on Sr2LiReN4 by Materials Project

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Abstract

LiSr2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.33 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–3.05 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.83–1.86 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, four Sr2+, and one Re7+ atom to form a mixture of distorted edge, face, and corner-sharing NSr4LiRe octahedra. The corner-sharing octahedra tilt angles range from 62–73°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-10556

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; Sr2LiReN4; Li-N-Re-Sr

OSTI Identifier:: 1187198

DOI:: https://doi.org/10.17188/1187198

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                    The Materials Project. Materials Data on Sr2LiReN4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187198.

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                    The Materials Project. Materials Data on Sr2LiReN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187198

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                    The Materials Project. 2020.  
"Materials Data on Sr2LiReN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187198.  https://www.osti.gov/servlets/purl/1187198. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1187198,

  title        = {Materials Data on Sr2LiReN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSr2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.33 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–3.05 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.83–1.86 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, four Sr2+, and one Re7+ atom to form a mixture of distorted edge, face, and corner-sharing NSr4LiRe octahedra. The corner-sharing octahedra tilt angles range from 62–73°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom.},

  doi          = {10.17188/1187198},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187198

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