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Title: Materials Data on Hg6S4Br3Cl by Materials Project

Abstract

Hg6S4Br3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.46 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.84 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form distorted HgS2Br3 square pyramids that share corners with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedral tilt angles are 66°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.97–3.29 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.83 Å. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and fourmore » Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23586
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; Hg6S4Br3Cl; Br-Cl-Hg-S
OSTI Identifier:
1199607
DOI:
https://doi.org/10.17188/1199607

Citation Formats

The Materials Project. Materials Data on Hg6S4Br3Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199607.
The Materials Project. Materials Data on Hg6S4Br3Cl by Materials Project. United States. doi:https://doi.org/10.17188/1199607
The Materials Project. 2020. "Materials Data on Hg6S4Br3Cl by Materials Project". United States. doi:https://doi.org/10.17188/1199607. https://www.osti.gov/servlets/purl/1199607. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1199607,
title = {Materials Data on Hg6S4Br3Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Hg6S4Br3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.46 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.84 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form distorted HgS2Br3 square pyramids that share corners with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedral tilt angles are 66°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.97–3.29 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.83 Å. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.},
doi = {10.17188/1199607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}