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Title: Materials Data on Nd2CoO4 by Materials Project

Abstract

Nd2CoO4 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 2.28–2.79 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.27 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Co2 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 Co2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1206526
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; Nd2CoO4; Co-Nd-O
OSTI Identifier:
1731345
DOI:
https://doi.org/10.17188/1731345

Citation Formats

The Materials Project. Materials Data on Nd2CoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731345.
The Materials Project. Materials Data on Nd2CoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1731345
The Materials Project. 2020. "Materials Data on Nd2CoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1731345. https://www.osti.gov/servlets/purl/1731345. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731345,
title = {Materials Data on Nd2CoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2CoO4 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 2.28–2.79 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.27 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Co2 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 Co2+ atom.},
doi = {10.17188/1731345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}