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Title: Materials Data on Ba7Ru4Cl2O15 by Materials Project

Abstract

Ba7Ru4O15Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.72 Å) and six longer (2.97 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.51 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There aremore » six shorter (2.94 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.91 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554143
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; Ba7Ru4Cl2O15; Ba-Cl-O-Ru
OSTI Identifier:
1267760
DOI:
10.17188/1267760

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba7Ru4Cl2O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267760.
Persson, Kristin, & Project, Materials. Materials Data on Ba7Ru4Cl2O15 by Materials Project. United States. doi:10.17188/1267760.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba7Ru4Cl2O15 by Materials Project". United States. doi:10.17188/1267760. https://www.osti.gov/servlets/purl/1267760. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267760,
title = {Materials Data on Ba7Ru4Cl2O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba7Ru4O15Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.72 Å) and six longer (2.97 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.51 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six shorter (2.94 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.91 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.},
doi = {10.17188/1267760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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