Materials Data on LiBi2(SO4)3 by Materials Project

doi:10.17188/1291439

Title: Materials Data on LiBi2(SO4)3 by Materials Project

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Abstract

LiBi2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Li–O bond lengths are 2.35 Å. Bi+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.49 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi+2.50+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-759534

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; LiBi2(SO4)3; Bi-Li-O-S

OSTI Identifier:: 1291439

DOI:: https://doi.org/10.17188/1291439

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                    The Materials Project. Materials Data on LiBi2(SO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291439.

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                    The Materials Project. Materials Data on LiBi2(SO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291439

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                    The Materials Project. 2020.  
"Materials Data on LiBi2(SO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291439.  https://www.osti.gov/servlets/purl/1291439. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1291439,

  title        = {Materials Data on LiBi2(SO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBi2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Li–O bond lengths are 2.35 Å. Bi+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.49 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi+2.50+ and one S6+ atom.},

  doi          = {10.17188/1291439},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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