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Title: Materials Data on Be2TlF5 by Materials Project

Abstract

Be2TlF5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–2.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.98 Å) and two longer (3.00 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+more » atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.« less

Publication Date:
Other Number(s):
mp-27187
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; Be2TlF5; Be-F-Tl
OSTI Identifier:
1201396
DOI:
10.17188/1201396

Citation Formats

The Materials Project. Materials Data on Be2TlF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201396.
The Materials Project. Materials Data on Be2TlF5 by Materials Project. United States. doi:10.17188/1201396.
The Materials Project. 2020. "Materials Data on Be2TlF5 by Materials Project". United States. doi:10.17188/1201396. https://www.osti.gov/servlets/purl/1201396. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201396,
title = {Materials Data on Be2TlF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Be2TlF5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–2.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.98 Å) and two longer (3.00 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.},
doi = {10.17188/1201396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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