Materials Data on Li3YBr6 by Materials Project

doi:10.17188/1652730

Title: Materials Data on Li3YBr6 by Materials Project

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Abstract

Li3YBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent YBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.96 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.76–2.93 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Br bond distances ranging from 2.80–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1147619

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; Li3YBr6; Br-Li-Y

OSTI Identifier:: 1652730

DOI:: https://doi.org/10.17188/1652730

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                    The Materials Project. Materials Data on Li3YBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652730.

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                    The Materials Project. Materials Data on Li3YBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652730

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                    The Materials Project. 2020.  
"Materials Data on Li3YBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652730.  https://www.osti.gov/servlets/purl/1652730. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1652730,

  title        = {Materials Data on Li3YBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3YBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent YBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.96 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.76–2.93 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Br bond distances ranging from 2.80–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom.},

  doi          = {10.17188/1652730},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1652730

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