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Title: Materials Data on TlAsH2F10 by Materials Project

Abstract

TlAsH2F10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded to seven F1- atoms to form distorted TlF7 pentagonal bipyramids that share corners with two equivalent AsF6 octahedra and corners with four equivalent TlF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Tl–F bond distances ranging from 2.12–2.44 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TlF7 pentagonal bipyramids. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+more » atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196547
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; TlAsH2F10; As-F-H-Tl
OSTI Identifier:
1732301
DOI:
https://doi.org/10.17188/1732301

Citation Formats

The Materials Project. Materials Data on TlAsH2F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732301.
The Materials Project. Materials Data on TlAsH2F10 by Materials Project. United States. doi:https://doi.org/10.17188/1732301
The Materials Project. 2020. "Materials Data on TlAsH2F10 by Materials Project". United States. doi:https://doi.org/10.17188/1732301. https://www.osti.gov/servlets/purl/1732301. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1732301,
title = {Materials Data on TlAsH2F10 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAsH2F10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded to seven F1- atoms to form distorted TlF7 pentagonal bipyramids that share corners with two equivalent AsF6 octahedra and corners with four equivalent TlF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Tl–F bond distances ranging from 2.12–2.44 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TlF7 pentagonal bipyramids. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1732301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}