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Title: Materials Data on SmBi3(Ru2O7)2 by Materials Project

Abstract

SmBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.23 Å) and six longer (2.56 Å) Sm–O bond lengths. 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 BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 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 SmO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with sixmore » RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three equivalent Bi3+ atoms to form corner-sharing OSmBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ru4+, and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-1219094
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; SmBi3(Ru2O7)2; Bi-O-Ru-Sm
OSTI Identifier:
1677334
DOI:
https://doi.org/10.17188/1677334

Citation Formats

The Materials Project. Materials Data on SmBi3(Ru2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677334.
The Materials Project. Materials Data on SmBi3(Ru2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677334
The Materials Project. 2020. "Materials Data on SmBi3(Ru2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677334. https://www.osti.gov/servlets/purl/1677334. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677334,
title = {Materials Data on SmBi3(Ru2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SmBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.23 Å) and six longer (2.56 Å) Sm–O bond lengths. 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 BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 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 SmO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three equivalent Bi3+ atoms to form corner-sharing OSmBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ru4+, and one Bi3+ atom.},
doi = {10.17188/1677334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}