Materials Data on CsLi(B3O5)2 by Materials Project

doi:10.17188/1277218

Title: Materials Data on CsLi(B3O5)2 by Materials Project

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Abstract

CsLiB6O10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.29 Å) and four longer (3.59 Å) Cs–O bond lengths. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BO4 tetrahedra. All Li–O bond lengths are 1.97 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ andmore » two B3+ atoms.« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-5990

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; CsLi(B3O5)2; B-Cs-Li-O

OSTI Identifier:: 1277218

DOI:: https://doi.org/10.17188/1277218

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                    The Materials Project. Materials Data on CsLi(B3O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277218.

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                    The Materials Project. Materials Data on CsLi(B3O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277218

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                    The Materials Project. 2020.  
"Materials Data on CsLi(B3O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277218.  https://www.osti.gov/servlets/purl/1277218. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277218,

  title        = {Materials Data on CsLi(B3O5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsLiB6O10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.29 Å) and four longer (3.59 Å) Cs–O bond lengths. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BO4 tetrahedra. All Li–O bond lengths are 1.97 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.},

  doi          = {10.17188/1277218},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277218

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Materials Data on CsLi(B3O5)2 by Materials Project

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CsLiB6O10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.61 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging frommore »« less
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