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Title: Materials Data on Ba8Ta2Ru3(BrO9)2 by Materials Project

Abstract

Ba8Ta2Ru3(O9Br)2 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 BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent TaO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the second 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 2.55 Å. There are one shorter (3.33 Å) and three longer (3.55 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.69 Å) and six longermore » (3.01 Å) Ba–O bond lengths. The Ba–Br bond length is 3.28 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 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 (1.89 Å) and three longer (2.18 Å) Ta–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 faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ru–O bond lengths are 2.05 Å. In the second Ru4+ site, Ru4+ 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 TaO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ru–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ta5+, and one Ru4+ atom to form a mixture of distorted corner and face-sharing OBa4TaRu octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru4+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228432
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba8Ta2Ru3(BrO9)2; Ba-Br-O-Ru-Ta
OSTI Identifier:
1711592
DOI:
https://doi.org/10.17188/1711592

Citation Formats

The Materials Project. Materials Data on Ba8Ta2Ru3(BrO9)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711592.
The Materials Project. Materials Data on Ba8Ta2Ru3(BrO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711592
The Materials Project. 2019. "Materials Data on Ba8Ta2Ru3(BrO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711592. https://www.osti.gov/servlets/purl/1711592. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1711592,
title = {Materials Data on Ba8Ta2Ru3(BrO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Ta2Ru3(O9Br)2 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 BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent TaO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the second 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 2.55 Å. There are one shorter (3.33 Å) and three longer (3.55 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.69 Å) and six longer (3.01 Å) Ba–O bond lengths. The Ba–Br bond length is 3.28 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 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 (1.89 Å) and three longer (2.18 Å) Ta–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 faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ru–O bond lengths are 2.05 Å. In the second Ru4+ site, Ru4+ 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 TaO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ru–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ta5+, and one Ru4+ atom to form a mixture of distorted corner and face-sharing OBa4TaRu octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru4+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},
doi = {10.17188/1711592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}