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Title: Materials Data on LiCuBO3 by Materials Project

Abstract

LiCuBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, and edges with four equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.29 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with six equivalent CuO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.37 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one B3+more » atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774624
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; LiCuBO3; B-Cu-Li-O
OSTI Identifier:
1302634
DOI:
10.17188/1302634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCuBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302634.
Persson, Kristin, & Project, Materials. Materials Data on LiCuBO3 by Materials Project. United States. doi:10.17188/1302634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCuBO3 by Materials Project". United States. doi:10.17188/1302634. https://www.osti.gov/servlets/purl/1302634. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1302634,
title = {Materials Data on LiCuBO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCuBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, and edges with four equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.29 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with six equivalent CuO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.37 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one B3+ atom.},
doi = {10.17188/1302634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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