U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTeF6 by Materials Project
Abstract
BaTeF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.26 Å. Te4+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-556778
- 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; BaTeF6; Ba-F-Te
- OSTI Identifier:
- 1269532
- DOI:
- https://doi.org/10.17188/1269532
Citation Formats
The Materials Project. Materials Data on BaTeF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269532.
The Materials Project. Materials Data on BaTeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1269532
The Materials Project. 2020.
"Materials Data on BaTeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1269532. https://www.osti.gov/servlets/purl/1269532. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1269532,
title = {Materials Data on BaTeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTeF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.26 Å. Te4+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1269532},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}