Materials Data on Ba4SrRe3ClO15 by Materials Project
Abstract
Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. There are one shorter (3.41 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. There are one shorter (3.40 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the third 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 2.74–2.80 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the second Re7+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228531
- 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; Ba4SrRe3ClO15; Ba-Cl-O-Re-Sr
- OSTI Identifier:
- 1745785
- DOI:
- https://doi.org/10.17188/1745785
Citation Formats
The Materials Project. Materials Data on Ba4SrRe3ClO15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1745785.
The Materials Project. Materials Data on Ba4SrRe3ClO15 by Materials Project. United States. doi:https://doi.org/10.17188/1745785
The Materials Project. 2020.
"Materials Data on Ba4SrRe3ClO15 by Materials Project". United States. doi:https://doi.org/10.17188/1745785. https://www.osti.gov/servlets/purl/1745785. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1745785,
title = {Materials Data on Ba4SrRe3ClO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. There are one shorter (3.41 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. There are one shorter (3.40 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the third 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 2.74–2.80 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the second Re7+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms.},
doi = {10.17188/1745785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}