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Title: Materials Data on Ba5Ru2Br2O9 by Materials Project

Abstract

Ba5Ru2Br2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.58 Å. There are one shorter (3.43 Å) and three longer (3.58 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.73 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Br bond length is 3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-558725
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; Ba5Ru2Br2O9; Ba-Br-O-Ru
OSTI Identifier:
1270469
DOI:
10.17188/1270469

Citation Formats

The Materials Project. Materials Data on Ba5Ru2Br2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270469.
The Materials Project. Materials Data on Ba5Ru2Br2O9 by Materials Project. United States. doi:10.17188/1270469.
The Materials Project. 2020. "Materials Data on Ba5Ru2Br2O9 by Materials Project". United States. doi:10.17188/1270469. https://www.osti.gov/servlets/purl/1270469. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270469,
title = {Materials Data on Ba5Ru2Br2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Ru2Br2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.58 Å. There are one shorter (3.43 Å) and three longer (3.58 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.73 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Br bond length is 3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},
doi = {10.17188/1270469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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