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Title: Materials Data on Cs2Li5(BO2)7 by Materials Project

Abstract

Cs2Li5(BO2)7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.34 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second 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 1.94–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry tomore » three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth 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 1.36–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Li1+, and two equivalent B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1019607
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; Cs2Li5(BO2)7; B-Cs-Li-O
OSTI Identifier:
1350846
DOI:
10.17188/1350846

Citation Formats

The Materials Project. Materials Data on Cs2Li5(BO2)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350846.
The Materials Project. Materials Data on Cs2Li5(BO2)7 by Materials Project. United States. doi:10.17188/1350846.
The Materials Project. 2020. "Materials Data on Cs2Li5(BO2)7 by Materials Project". United States. doi:10.17188/1350846. https://www.osti.gov/servlets/purl/1350846. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1350846,
title = {Materials Data on Cs2Li5(BO2)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Li5(BO2)7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.34 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second 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 1.94–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 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 1.32–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth 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 1.36–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Li1+, and two equivalent B3+ atoms.},
doi = {10.17188/1350846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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