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Title: Materials Data on Ba3NdRu2O9 by Materials Project

Abstract

Ba3NdRu2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.31 Å) and two longer (2.32 Å) Nd–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom.« less

Publication Date:
Other Number(s):
mp-6580
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; Ba3NdRu2O9; Ba-Nd-O-Ru
OSTI Identifier:
1281371
DOI:
https://doi.org/10.17188/1281371

Citation Formats

The Materials Project. Materials Data on Ba3NdRu2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281371.
The Materials Project. Materials Data on Ba3NdRu2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1281371
The Materials Project. 2020. "Materials Data on Ba3NdRu2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1281371. https://www.osti.gov/servlets/purl/1281371. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1281371,
title = {Materials Data on Ba3NdRu2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3NdRu2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.31 Å) and two longer (2.32 Å) Nd–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom.},
doi = {10.17188/1281371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}