Materials Data on LiBi3(BrO2)2 by Materials Project

doi:10.17188/1298234

Title: Materials Data on LiBi3(BrO2)2 by Materials Project

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Abstract

LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.33 Å) and two longer (3.40 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.45–3.50 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-768150

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; LiBi3(BrO2)2; Bi-Br-Li-O

OSTI Identifier:: 1298234

DOI:: https://doi.org/10.17188/1298234

Citation Formats


                    The Materials Project. Materials Data on LiBi3(BrO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298234.

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                    The Materials Project. Materials Data on LiBi3(BrO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298234

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                    The Materials Project. 2020.  
"Materials Data on LiBi3(BrO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298234.  https://www.osti.gov/servlets/purl/1298234. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1298234,

  title        = {Materials Data on LiBi3(BrO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.33 Å) and two longer (3.40 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.45–3.50 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.},

  doi          = {10.17188/1298234},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298234

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