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Title: Materials Data on Ba6Y(ReO6)3 by Materials Project

Abstract

Ba6Y(ReO6)3 crystallizes in the monoclinic C2/m 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 seven BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.03 Å. 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 ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one YO6 octahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ba–O bond distances ranging from 2.90–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms tomore » form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three ReO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ba–O bond distances ranging from 2.95–3.02 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six ReO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Y–O bond lengths are 2.24 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.02 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228593
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; Ba6Y(ReO6)3; Ba-O-Re-Y
OSTI Identifier:
1717059
DOI:
https://doi.org/10.17188/1717059

Citation Formats

The Materials Project. Materials Data on Ba6Y(ReO6)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717059.
The Materials Project. Materials Data on Ba6Y(ReO6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1717059
The Materials Project. 2020. "Materials Data on Ba6Y(ReO6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1717059. https://www.osti.gov/servlets/purl/1717059. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717059,
title = {Materials Data on Ba6Y(ReO6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Y(ReO6)3 crystallizes in the monoclinic C2/m 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 seven BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.03 Å. 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 ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one YO6 octahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ba–O bond distances ranging from 2.90–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three ReO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ba–O bond distances ranging from 2.95–3.02 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six ReO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Y–O bond lengths are 2.24 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.02 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom.},
doi = {10.17188/1717059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}