Materials Data on LiAl2BrO6 by Materials Project

doi:10.17188/1652802

Title: Materials Data on LiAl2BrO6 by Materials Project

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Abstract

LiAl2O6Br crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two LiAl2O6 sheets oriented in the (0, 0, 1) direction. In each LiAl2O6 sheet, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.53 Å. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom. The O–O bond length is 1.64 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1180582

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; LiAl2BrO6; Al-Br-Li-O

OSTI Identifier:: 1652802

DOI:: https://doi.org/10.17188/1652802

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                    The Materials Project. Materials Data on LiAl2BrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652802.

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                    The Materials Project. Materials Data on LiAl2BrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652802

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                    The Materials Project. 2020.  
"Materials Data on LiAl2BrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652802.  https://www.osti.gov/servlets/purl/1652802. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1652802,

  title        = {Materials Data on LiAl2BrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiAl2O6Br crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two LiAl2O6 sheets oriented in the (0, 0, 1) direction. In each LiAl2O6 sheet, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.53 Å. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom. The O–O bond length is 1.64 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom.},

  doi          = {10.17188/1652802},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1652802

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