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Title: Materials Data on Gd2NiO4 by Materials Project

Abstract

Gd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.77 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.18 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing OGd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1207225
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; Gd2NiO4; Gd-Ni-O
OSTI Identifier:
1654157
DOI:
https://doi.org/10.17188/1654157

Citation Formats

The Materials Project. Materials Data on Gd2NiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654157.
The Materials Project. Materials Data on Gd2NiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1654157
The Materials Project. 2020. "Materials Data on Gd2NiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1654157. https://www.osti.gov/servlets/purl/1654157. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1654157,
title = {Materials Data on Gd2NiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.77 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.18 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing OGd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni2+ atom.},
doi = {10.17188/1654157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}