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Title: Materials Data on HgSb3XeF17 by Materials Project

Abstract

XeHgSb3F17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeHgSb3F17 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a single-bond geometry to one Hg atom. The Xe–Hg bond length is 2.86 Å. Hg is bonded in a 5-coordinate geometry to one Xe and six F atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.65 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom.more » In the second F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Hg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.« less

Publication Date:
Other Number(s):
mp-559509
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; HgSb3XeF17; F-Hg-Sb-Xe
OSTI Identifier:
1270893
DOI:
https://doi.org/10.17188/1270893

Citation Formats

The Materials Project. Materials Data on HgSb3XeF17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270893.
The Materials Project. Materials Data on HgSb3XeF17 by Materials Project. United States. doi:https://doi.org/10.17188/1270893
The Materials Project. 2020. "Materials Data on HgSb3XeF17 by Materials Project". United States. doi:https://doi.org/10.17188/1270893. https://www.osti.gov/servlets/purl/1270893. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1270893,
title = {Materials Data on HgSb3XeF17 by Materials Project},
author = {The Materials Project},
abstractNote = {XeHgSb3F17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeHgSb3F17 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a single-bond geometry to one Hg atom. The Xe–Hg bond length is 2.86 Å. Hg is bonded in a 5-coordinate geometry to one Xe and six F atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.65 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Hg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.},
doi = {10.17188/1270893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}