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Title: Materials Data on Nd3Bi(Ru2O7)2 by Materials Project

Abstract

Nd3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ru–O bond lengths are 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. All Ru–O bond lengths are 2.02 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å)more » and six longer (2.57 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Bi3+ atom to form a mixture of edge and corner-sharing ONd3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ru4+, and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-1220276
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; Nd3Bi(Ru2O7)2; Bi-Nd-O-Ru
OSTI Identifier:
1752898
DOI:
https://doi.org/10.17188/1752898

Citation Formats

The Materials Project. Materials Data on Nd3Bi(Ru2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752898.
The Materials Project. Materials Data on Nd3Bi(Ru2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752898
The Materials Project. 2020. "Materials Data on Nd3Bi(Ru2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752898. https://www.osti.gov/servlets/purl/1752898. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1752898,
title = {Materials Data on Nd3Bi(Ru2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ru–O bond lengths are 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. All Ru–O bond lengths are 2.02 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Bi3+ atom to form a mixture of edge and corner-sharing ONd3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ru4+, and one Bi3+ atom.},
doi = {10.17188/1752898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}