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Title: Materials Data on Nd2CuO4 by Materials Project

Abstract

Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.

Publication Date:
Other Number(s):
mp-21376
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; Nd2CuO4; Cu-Nd-O
OSTI Identifier:
1196820
DOI:
https://doi.org/10.17188/1196820

Citation Formats

The Materials Project. Materials Data on Nd2CuO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1196820.
The Materials Project. Materials Data on Nd2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1196820
The Materials Project. 2019. "Materials Data on Nd2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1196820. https://www.osti.gov/servlets/purl/1196820. Pub date:Tue Jun 04 00:00:00 EDT 2019
@article{osti_1196820,
title = {Materials Data on Nd2CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.},
doi = {10.17188/1196820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}