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

Abstract

LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Li–O bond distances ranging from 2.13–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.

Publication Date:
Other Number(s):
mp-755745
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; LiBi(BO3)2; B-Bi-Li-O
OSTI Identifier:
1290175
DOI:
10.17188/1290175

Citation Formats

The Materials Project. Materials Data on LiBi(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290175.
The Materials Project. Materials Data on LiBi(BO3)2 by Materials Project. United States. doi:10.17188/1290175.
The Materials Project. 2020. "Materials Data on LiBi(BO3)2 by Materials Project". United States. doi:10.17188/1290175. https://www.osti.gov/servlets/purl/1290175. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290175,
title = {Materials Data on LiBi(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Li–O bond distances ranging from 2.13–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.},
doi = {10.17188/1290175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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