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Title: Materials Data on ZrHg3(SCl3)2 by Materials Project

Abstract

ZrHg3(SCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are four shorter (2.49 Å) and two longer (2.51 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.39 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Hg–Cl bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+more » atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554183
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; ZrHg3(SCl3)2; Cl-Hg-S-Zr
OSTI Identifier:
1267781
DOI:
10.17188/1267781

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrHg3(SCl3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267781.
Persson, Kristin, & Project, Materials. Materials Data on ZrHg3(SCl3)2 by Materials Project. United States. doi:10.17188/1267781.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrHg3(SCl3)2 by Materials Project". United States. doi:10.17188/1267781. https://www.osti.gov/servlets/purl/1267781. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1267781,
title = {Materials Data on ZrHg3(SCl3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrHg3(SCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are four shorter (2.49 Å) and two longer (2.51 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.39 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form HgS2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Hg–Cl bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.},
doi = {10.17188/1267781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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