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Title: Materials Data on Li2CuB4(PbO5)2 by Materials Project

Abstract

Li2Pb2CuB4O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. 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 two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second 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 1.35–1.42 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. Inmore » the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202669
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2CuB4(PbO5)2; B-Cu-Li-O-Pb
OSTI Identifier:
1718597
DOI:
https://doi.org/10.17188/1718597

Citation Formats

The Materials Project. Materials Data on Li2CuB4(PbO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718597.
The Materials Project. Materials Data on Li2CuB4(PbO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718597
The Materials Project. 2020. "Materials Data on Li2CuB4(PbO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718597. https://www.osti.gov/servlets/purl/1718597. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1718597,
title = {Materials Data on Li2CuB4(PbO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Pb2CuB4O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. 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 two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second 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 1.35–1.42 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Pb2+ atoms.},
doi = {10.17188/1718597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}