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Title: Materials Data on NaNd2RuO6 by Materials Project

Abstract

NaNd2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are four shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.96 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ru5+ atom to form distorted corner-sharing ONaNd2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-11892
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; NaNd2RuO6; Na-Nd-O-Ru
OSTI Identifier:
1188453
DOI:
https://doi.org/10.17188/1188453

Citation Formats

The Materials Project. Materials Data on NaNd2RuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188453.
The Materials Project. Materials Data on NaNd2RuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188453
The Materials Project. 2020. "Materials Data on NaNd2RuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188453. https://www.osti.gov/servlets/purl/1188453. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1188453,
title = {Materials Data on NaNd2RuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNd2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are four shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.96 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ru5+ atom to form distorted corner-sharing ONaNd2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom.},
doi = {10.17188/1188453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}