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Title: Materials Data on Ba2Yb(CuO2)4 by Materials Project

Abstract

YbBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site,more » O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.25+ atoms.« less

Publication Date:
Other Number(s):
mp-15039
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; Ba2Yb(CuO2)4; Ba-Cu-O-Yb
OSTI Identifier:
1191000
DOI:
https://doi.org/10.17188/1191000

Citation Formats

The Materials Project. Materials Data on Ba2Yb(CuO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191000.
The Materials Project. Materials Data on Ba2Yb(CuO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1191000
The Materials Project. 2020. "Materials Data on Ba2Yb(CuO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1191000. https://www.osti.gov/servlets/purl/1191000. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1191000,
title = {Materials Data on Ba2Yb(CuO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {YbBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.25+ atoms.},
doi = {10.17188/1191000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}