DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on InHg7S6Cl5 by Materials Project

Abstract

Hg7InS6Cl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.34 Å) and two longer (3.44 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are one shorter (2.41 Å) and one longer (2.42 Å) Hg–S bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.13–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to three S2- and three Cl1- atoms to form distorted HgS3Cl3 octahedra that share corners with two equivalent HgS2Cl4 octahedra and corners with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Hg–S bond distances ranging from 2.40–3.23 Å. There are a spread of Hg–Cl bond distances ranging from 3.00–3.35 Å. In the fourth Hg2+ site,more » Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are one shorter (3.19 Å) and one longer (3.28 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.62 Å. There are one shorter (3.30 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Hg–S bond distances ranging from 2.42–3.30 Å. The Hg–Cl bond length is 2.84 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.43–2.77 Å. There are one shorter (3.18 Å) and one longer (3.45 Å) Hg–Cl bond lengths. In the eighth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.40 Å. In3+ is bonded to two S2- and four Cl1- atoms to form InS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are one shorter (2.66 Å) and one longer (2.76 Å) In–S bond lengths. There are a spread of In–Cl bond distances ranging from 2.51–2.57 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one In3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-1196151
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; InHg7S6Cl5; Cl-Hg-In-S
OSTI Identifier:
1753068
DOI:
https://doi.org/10.17188/1753068

Citation Formats

The Materials Project. Materials Data on InHg7S6Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753068.
The Materials Project. Materials Data on InHg7S6Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1753068
The Materials Project. 2020. "Materials Data on InHg7S6Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1753068. https://www.osti.gov/servlets/purl/1753068. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753068,
title = {Materials Data on InHg7S6Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg7InS6Cl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.34 Å) and two longer (3.44 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are one shorter (2.41 Å) and one longer (2.42 Å) Hg–S bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.13–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to three S2- and three Cl1- atoms to form distorted HgS3Cl3 octahedra that share corners with two equivalent HgS2Cl4 octahedra and corners with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Hg–S bond distances ranging from 2.40–3.23 Å. There are a spread of Hg–Cl bond distances ranging from 3.00–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are one shorter (3.19 Å) and one longer (3.28 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.62 Å. There are one shorter (3.30 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Hg–S bond distances ranging from 2.42–3.30 Å. The Hg–Cl bond length is 2.84 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.43–2.77 Å. There are one shorter (3.18 Å) and one longer (3.45 Å) Hg–Cl bond lengths. In the eighth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.40 Å. In3+ is bonded to two S2- and four Cl1- atoms to form InS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are one shorter (2.66 Å) and one longer (2.76 Å) In–S bond lengths. There are a spread of In–Cl bond distances ranging from 2.51–2.57 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one In3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom.},
doi = {10.17188/1753068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}