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Title: Materials Data on BaLaCuBO5 by Materials Project

Abstract

BaLaCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There aremore » a spread of Cu–O bond distances ranging from 1.97–2.51 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 two shorter (1.39 Å) and one 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 two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one Cu2+, and one B3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1190978
Report Number(s):
mp-14970
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaLaCuBO5; B-Ba-Cu-La-O

Citation Formats

The Materials Project. Materials Data on BaLaCuBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190978.
The Materials Project. Materials Data on BaLaCuBO5 by Materials Project. United States. https://doi.org/10.17188/1190978
The Materials Project. 2020. "Materials Data on BaLaCuBO5 by Materials Project". United States. https://doi.org/10.17188/1190978. https://www.osti.gov/servlets/purl/1190978.
@article{osti_1190978,
title = {Materials Data on BaLaCuBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 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 two shorter (1.39 Å) and one 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 two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one Cu2+, and one B3+ atom.},
doi = {10.17188/1190978},
url = {https://www.osti.gov/biblio/1190978}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}