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Title: Materials Data on Nd2MnNiO6 by Materials Project

Abstract

Nd2NiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.37–2.73 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 27–28°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. 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 27–28°. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing ONd2MnNi tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-18899
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; Nd2MnNiO6; Mn-Nd-Ni-O
OSTI Identifier:
1193601
DOI:
https://doi.org/10.17188/1193601

Citation Formats

The Materials Project. Materials Data on Nd2MnNiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193601.
The Materials Project. Materials Data on Nd2MnNiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1193601
The Materials Project. 2020. "Materials Data on Nd2MnNiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1193601. https://www.osti.gov/servlets/purl/1193601. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1193601,
title = {Materials Data on Nd2MnNiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2NiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.37–2.73 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 27–28°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. 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 27–28°. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing ONd2MnNi tetrahedra.},
doi = {10.17188/1193601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}