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Title: Materials Data on BaNd2CoO5 by Materials Project

Abstract

Nd2BaCoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. All Ba–O bond lengths are 3.01 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.31 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19118
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; BaNd2CoO5; Ba-Co-Nd-O
OSTI Identifier:
1193940
DOI:
10.17188/1193940

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaNd2CoO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193940.
Persson, Kristin, & Project, Materials. Materials Data on BaNd2CoO5 by Materials Project. United States. doi:10.17188/1193940.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaNd2CoO5 by Materials Project". United States. doi:10.17188/1193940. https://www.osti.gov/servlets/purl/1193940. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1193940,
title = {Materials Data on BaNd2CoO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd2BaCoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. All Ba–O bond lengths are 3.01 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.31 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co2+ atoms.},
doi = {10.17188/1193940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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