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Title: Materials Data on Cu2Hg2SF6 by Materials Project

Abstract

Hg2Cu2F6S crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six equivalent HgS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Cu–F bond lengths are 2.07 Å. Hg2+ is bonded to two equivalent S2- and six equivalent F1- atoms to form HgS2F6 hexagonal bipyramids that share edges with six equivalent HgS2F6 hexagonal bipyramids and edges with six equivalent CuF6 octahedra. Both Hg–S bond lengths are 2.36 Å. All Hg–F bond lengths are 2.77 Å. S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. F1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6820
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; Cu2Hg2SF6; Cu-F-Hg-S
OSTI Identifier:
1268421
DOI:
10.17188/1268421

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2Hg2SF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268421.
Persson, Kristin, & Project, Materials. Materials Data on Cu2Hg2SF6 by Materials Project. United States. doi:10.17188/1268421.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2Hg2SF6 by Materials Project". United States. doi:10.17188/1268421. https://www.osti.gov/servlets/purl/1268421. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268421,
title = {Materials Data on Cu2Hg2SF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hg2Cu2F6S crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six equivalent HgS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Cu–F bond lengths are 2.07 Å. Hg2+ is bonded to two equivalent S2- and six equivalent F1- atoms to form HgS2F6 hexagonal bipyramids that share edges with six equivalent HgS2F6 hexagonal bipyramids and edges with six equivalent CuF6 octahedra. Both Hg–S bond lengths are 2.36 Å. All Hg–F bond lengths are 2.77 Å. S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. F1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms.},
doi = {10.17188/1268421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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