Materials Data on Ba2FeCoClF7 by Materials Project
Abstract
Ba2FeCoF7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.23 Å. Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted FeClF5 octahedra that share corners with four equivalent CoClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Fe–Cl bond length is 2.58 Å. There are four shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. Co2+ is bonded to one Cl1- and five F1- atoms to form CoClF5 octahedra that share corners with four equivalent FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Co–Cl bond length is 2.54 Å. There are four shorter (2.04 Å) and one longer (2.07 Å) Co–F bond lengths. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228629
- 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; Ba2FeCoClF7; Ba-Cl-Co-F-Fe
- OSTI Identifier:
- 1721982
- DOI:
- https://doi.org/10.17188/1721982
Citation Formats
The Materials Project. Materials Data on Ba2FeCoClF7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721982.
The Materials Project. Materials Data on Ba2FeCoClF7 by Materials Project. United States. doi:https://doi.org/10.17188/1721982
The Materials Project. 2020.
"Materials Data on Ba2FeCoClF7 by Materials Project". United States. doi:https://doi.org/10.17188/1721982. https://www.osti.gov/servlets/purl/1721982. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1721982,
title = {Materials Data on Ba2FeCoClF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2FeCoF7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.23 Å. Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted FeClF5 octahedra that share corners with four equivalent CoClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Fe–Cl bond length is 2.58 Å. There are four shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. Co2+ is bonded to one Cl1- and five F1- atoms to form CoClF5 octahedra that share corners with four equivalent FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Co–Cl bond length is 2.54 Å. There are four shorter (2.04 Å) and one longer (2.07 Å) Co–F bond lengths. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Fe2+, and one Co2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom.},
doi = {10.17188/1721982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}