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Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556778
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; BaTeF6; Ba-F-Te
OSTI Identifier:
1269532
DOI:
10.17188/1269532

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaTeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269532.
Persson, Kristin, & Project, Materials. Materials Data on BaTeF6 by Materials Project. United States. doi:10.17188/1269532.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaTeF6 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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