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Title: Materials Data on Gd2MnNiO6 by Materials Project

Abstract

Gd2MnNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OGd2MnNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Mn2+, and one Ni4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1212655
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; Gd2MnNiO6; Gd-Mn-Ni-O
OSTI Identifier:
1717752
DOI:
https://doi.org/10.17188/1717752

Citation Formats

The Materials Project. Materials Data on Gd2MnNiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717752.
The Materials Project. Materials Data on Gd2MnNiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1717752
The Materials Project. 2020. "Materials Data on Gd2MnNiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1717752. https://www.osti.gov/servlets/purl/1717752. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1717752,
title = {Materials Data on Gd2MnNiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2MnNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OGd2MnNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Mn2+, and one Ni4+ atom.},
doi = {10.17188/1717752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}