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Title: Materials Data on Ta2Hg2F11 by Materials Project

Abstract

Ta2Hg2F11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.09 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and three F1- atoms. The Hg–Hg bond length is 2.74 Å. There are a spread of Hg–F bond distances ranging from 2.81–2.96 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.68 Å. Both Hg–F bond lengths are 3.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the second F1- site, F1- ismore » bonded in a single-bond geometry to one Ta+3.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-581413
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; Ta2Hg2F11; F-Hg-Ta
OSTI Identifier:
1276843
DOI:
https://doi.org/10.17188/1276843

Citation Formats

The Materials Project. Materials Data on Ta2Hg2F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276843.
The Materials Project. Materials Data on Ta2Hg2F11 by Materials Project. United States. doi:https://doi.org/10.17188/1276843
The Materials Project. 2020. "Materials Data on Ta2Hg2F11 by Materials Project". United States. doi:https://doi.org/10.17188/1276843. https://www.osti.gov/servlets/purl/1276843. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276843,
title = {Materials Data on Ta2Hg2F11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2Hg2F11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.09 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and three F1- atoms. The Hg–Hg bond length is 2.74 Å. There are a spread of Hg–F bond distances ranging from 2.81–2.96 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.68 Å. Both Hg–F bond lengths are 3.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta+3.50+ atoms.},
doi = {10.17188/1276843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}