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Title: Materials Data on Li3Bi(BO3)2 by Materials Project

Abstract

Li3Bi(BO3)2 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 to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent BiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent BiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.10–2.62 Å. In the third 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 1.89–2.42 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometrymore » to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.25–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768771
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; Li3Bi(BO3)2; B-Bi-Li-O
OSTI Identifier:
1298506
DOI:
10.17188/1298506

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Bi(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298506.
Persson, Kristin, & Project, Materials. Materials Data on Li3Bi(BO3)2 by Materials Project. United States. doi:10.17188/1298506.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Bi(BO3)2 by Materials Project". United States. doi:10.17188/1298506. https://www.osti.gov/servlets/purl/1298506. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298506,
title = {Materials Data on Li3Bi(BO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Bi(BO3)2 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 to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent BiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent BiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.10–2.62 Å. In the third 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 1.89–2.42 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.25–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom.},
doi = {10.17188/1298506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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