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Title: Materials Data on Li3BiB8O15 by Materials Project

Abstract

Li3B8BiO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.68 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 from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–Omore » bond distances ranging from 1.45–1.51 Å. 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 1.34–1.43 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 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the seventh 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 1.36–1.42 Å. In the eighth 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 1.35–1.41 Å. Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.68 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. 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 bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777730
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; Li3BiB8O15; B-Bi-Li-O
OSTI Identifier:
1305281
DOI:
10.17188/1305281

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3BiB8O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305281.
Persson, Kristin, & Project, Materials. Materials Data on Li3BiB8O15 by Materials Project. United States. doi:10.17188/1305281.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3BiB8O15 by Materials Project". United States. doi:10.17188/1305281. https://www.osti.gov/servlets/purl/1305281. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305281,
title = {Materials Data on Li3BiB8O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3B8BiO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.68 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 from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. 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 1.34–1.43 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 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the seventh 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 1.36–1.42 Å. In the eighth 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 1.35–1.41 Å. Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.68 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. 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 bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.},
doi = {10.17188/1305281},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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