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Title: Materials Data on CsLi4(BO2)5 by Materials Project

Abstract

CsLi4(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.30 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. There are five 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 from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonalmore » planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the third 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 1.34–1.44 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifth 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 1.33–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3B trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1019716
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsLi4(BO2)5; B-Cs-Li-O
OSTI Identifier:
1350865
DOI:
10.17188/1350865

Citation Formats

The Materials Project. Materials Data on CsLi4(BO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350865.
The Materials Project. Materials Data on CsLi4(BO2)5 by Materials Project. United States. doi:10.17188/1350865.
The Materials Project. 2020. "Materials Data on CsLi4(BO2)5 by Materials Project". United States. doi:10.17188/1350865. https://www.osti.gov/servlets/purl/1350865. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1350865,
title = {Materials Data on CsLi4(BO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLi4(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.30 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. There are five 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 from 1.33–1.42 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 1.33–1.43 Å. In the third 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 1.34–1.44 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifth 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 1.33–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3B trigonal pyramids.},
doi = {10.17188/1350865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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