Materials Data on Ba5Re3ClO15 by Materials Project
Abstract
Ba5(ReO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.53 Å. Cl1- is bonded in a 6-coordinate geometry to sixmore »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-556647
- 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; Ba5Re3ClO15; Ba-Cl-O-Re
- OSTI Identifier:
- 1269462
- DOI:
- 10.17188/1269462
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on Ba5Re3ClO15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269462.
Persson, Kristin, & Project, Materials. Materials Data on Ba5Re3ClO15 by Materials Project. United States. doi:10.17188/1269462.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on Ba5Re3ClO15 by Materials Project". United States. doi:10.17188/1269462. https://www.osti.gov/servlets/purl/1269462. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269462,
title = {Materials Data on Ba5Re3ClO15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba5(ReO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.53 Å. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.},
doi = {10.17188/1269462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}