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Title: Materials Data on Na2RuO3 by Materials Project

Abstract

Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.30 Å) and two longermore » (2.31 Å) Na–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.05 Å) and two longer (2.07 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37255
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2RuO3; Na-O-Ru
OSTI Identifier:
1207332
DOI:
10.17188/1207332

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2RuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207332.
Persson, Kristin, & Project, Materials. Materials Data on Na2RuO3 by Materials Project. United States. doi:10.17188/1207332.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2RuO3 by Materials Project". United States. doi:10.17188/1207332. https://www.osti.gov/servlets/purl/1207332. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1207332,
title = {Materials Data on Na2RuO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.30 Å) and two longer (2.31 Å) Na–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.05 Å) and two longer (2.07 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.},
doi = {10.17188/1207332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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