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Title: Materials Data on BaLi(B3O5)3 by Materials Project

Abstract

LiBaB9O15 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.47 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.22 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, onemore » Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1183402
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; BaLi(B3O5)3; B-Ba-Li-O
OSTI Identifier:
1744783
DOI:
https://doi.org/10.17188/1744783

Citation Formats

The Materials Project. Materials Data on BaLi(B3O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744783.
The Materials Project. Materials Data on BaLi(B3O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1744783
The Materials Project. 2020. "Materials Data on BaLi(B3O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1744783. https://www.osti.gov/servlets/purl/1744783. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744783,
title = {Materials Data on BaLi(B3O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBaB9O15 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.47 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.22 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.},
doi = {10.17188/1744783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}