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Title: Materials Data on LaNdCuO4 by Materials Project

Abstract

LaNdCuO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Nd3+,more » two equivalent La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three equivalent La3+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1222994
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; LaNdCuO4; Cu-La-Nd-O
OSTI Identifier:
1693252
DOI:
https://doi.org/10.17188/1693252

Citation Formats

The Materials Project. Materials Data on LaNdCuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1693252.
The Materials Project. Materials Data on LaNdCuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1693252
The Materials Project. 2020. "Materials Data on LaNdCuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1693252. https://www.osti.gov/servlets/purl/1693252. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1693252,
title = {Materials Data on LaNdCuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNdCuO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Nd3+, two equivalent La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three equivalent La3+, and one Cu2+ atom.},
doi = {10.17188/1693252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}