skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaNd2CuO5 by Materials Project

Abstract

BaNd2CuO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.94 Å) and eight longer (2.98 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. 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 Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.

Publication Date:
Other Number(s):
mp-6704
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; BaNd2CuO5; Ba-Cu-Nd-O
OSTI Identifier:
1281738
DOI:
10.17188/1281738

Citation Formats

The Materials Project. Materials Data on BaNd2CuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281738.
The Materials Project. Materials Data on BaNd2CuO5 by Materials Project. United States. doi:10.17188/1281738.
The Materials Project. 2020. "Materials Data on BaNd2CuO5 by Materials Project". United States. doi:10.17188/1281738. https://www.osti.gov/servlets/purl/1281738. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281738,
title = {Materials Data on BaNd2CuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNd2CuO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.94 Å) and eight longer (2.98 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. 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 Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.},
doi = {10.17188/1281738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: