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Title: Materials Data on Ba2NdCoCu2O7 by Materials Project

Abstract

Ba2NdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.97 Å) Co–O bond length. 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 1.97–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distortedmore » linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214600
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; Ba2NdCoCu2O7; Ba-Co-Cu-Nd-O
OSTI Identifier:
1694963
DOI:
https://doi.org/10.17188/1694963

Citation Formats

The Materials Project. Materials Data on Ba2NdCoCu2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694963.
The Materials Project. Materials Data on Ba2NdCoCu2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1694963
The Materials Project. 2020. "Materials Data on Ba2NdCoCu2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1694963. https://www.osti.gov/servlets/purl/1694963. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1694963,
title = {Materials Data on Ba2NdCoCu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.97 Å) Co–O bond length. 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 1.97–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.},
doi = {10.17188/1694963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}