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Title: Materials Data on Ba2TlF7 by Materials Project

Abstract

Ba2TlF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.54–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.99 Å. Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.19–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Tl3+ atom. In the third F1- site, F1- is bonded to three Ba2+ and one Tl3+ atom to form distorted corner-sharing FBa3Tl tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ andmore » one Tl3+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Tl3+ atom.« less

Publication Date:
Other Number(s):
mp-1214714
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; Ba2TlF7; Ba-F-Tl
OSTI Identifier:
1684418
DOI:
https://doi.org/10.17188/1684418

Citation Formats

The Materials Project. Materials Data on Ba2TlF7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684418.
The Materials Project. Materials Data on Ba2TlF7 by Materials Project. United States. doi:https://doi.org/10.17188/1684418
The Materials Project. 2019. "Materials Data on Ba2TlF7 by Materials Project". United States. doi:https://doi.org/10.17188/1684418. https://www.osti.gov/servlets/purl/1684418. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684418,
title = {Materials Data on Ba2TlF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2TlF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.54–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.99 Å. Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.19–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Tl3+ atom. In the third F1- site, F1- is bonded to three Ba2+ and one Tl3+ atom to form distorted corner-sharing FBa3Tl tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tl3+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Tl3+ atom.},
doi = {10.17188/1684418},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}