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Title: Materials Data on Li2BiBO5 by Materials Project

Abstract

Li2BBiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.16 Å) and two longer (2.30 Å) Li–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All B–O bond lengths are 1.49 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.04 Å) and four longer (2.14 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768764
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; Li2BiBO5; B-Bi-Li-O
OSTI Identifier:
1298502
DOI:
10.17188/1298502

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2BiBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298502.
Persson, Kristin, & Project, Materials. Materials Data on Li2BiBO5 by Materials Project. United States. doi:10.17188/1298502.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2BiBO5 by Materials Project". United States. doi:10.17188/1298502. https://www.osti.gov/servlets/purl/1298502. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298502,
title = {Materials Data on Li2BiBO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2BBiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.16 Å) and two longer (2.30 Å) Li–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All B–O bond lengths are 1.49 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.04 Å) and four longer (2.14 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi5+ atom.},
doi = {10.17188/1298502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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