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Title: Materials Data on Nd3RuO7 by Materials Project

Abstract

Nd3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Nd–O bond distances ranging from 2.31–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.74 Å) Nd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. 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 two equivalent Nd3+ and two equivalent Ru5+ atoms. In the second O2-more » site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom.« less

Publication Date:
Other Number(s):
mp-17753
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; Nd3RuO7; Nd-O-Ru
OSTI Identifier:
1192673
DOI:
https://doi.org/10.17188/1192673

Citation Formats

The Materials Project. Materials Data on Nd3RuO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192673.
The Materials Project. Materials Data on Nd3RuO7 by Materials Project. United States. doi:https://doi.org/10.17188/1192673
The Materials Project. 2020. "Materials Data on Nd3RuO7 by Materials Project". United States. doi:https://doi.org/10.17188/1192673. https://www.osti.gov/servlets/purl/1192673. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192673,
title = {Materials Data on Nd3RuO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Nd–O bond distances ranging from 2.31–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.74 Å) Nd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. 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 two equivalent Nd3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom.},
doi = {10.17188/1192673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}