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Title: Materials Data on BaSmCuBO5 by Materials Project

Abstract

BaSmCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Sm–O bond lengths. 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 1.94–2.56 Å. 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 equivalent Ba2+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1214336
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; BaSmCuBO5; B-Ba-Cu-O-Sm
OSTI Identifier:
1758168
DOI:
https://doi.org/10.17188/1758168

Citation Formats

The Materials Project. Materials Data on BaSmCuBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758168.
The Materials Project. Materials Data on BaSmCuBO5 by Materials Project. United States. doi:https://doi.org/10.17188/1758168
The Materials Project. 2020. "Materials Data on BaSmCuBO5 by Materials Project". United States. doi:https://doi.org/10.17188/1758168. https://www.osti.gov/servlets/purl/1758168. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758168,
title = {Materials Data on BaSmCuBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSmCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Sm–O bond lengths. 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 1.94–2.56 Å. 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 equivalent Ba2+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1758168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}