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Title: Materials Data on K2Hg2SCl4O3 by Materials Project

Abstract

K2Hg2SO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. There are two shorter (2.88 Å) and two longer (2.99 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.31–3.62 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.62–3.35 Å. There are a spread of K–Cl bond distances ranging from 3.28–3.78 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.48–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Hg–Cl bond distances ranging from 2.37–3.36 Å. S4+ is bonded in a trigonal non-coplanarmore » geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and four Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClKHg4 square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four K1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-559061
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; K2Hg2SCl4O3; Cl-Hg-K-O-S
OSTI Identifier:
1270650
DOI:
https://doi.org/10.17188/1270650

Citation Formats

The Materials Project. Materials Data on K2Hg2SCl4O3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1270650.
The Materials Project. Materials Data on K2Hg2SCl4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1270650
The Materials Project. 2017. "Materials Data on K2Hg2SCl4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1270650. https://www.osti.gov/servlets/purl/1270650. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1270650,
title = {Materials Data on K2Hg2SCl4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Hg2SO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. There are two shorter (2.88 Å) and two longer (2.99 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.31–3.62 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.62–3.35 Å. There are a spread of K–Cl bond distances ranging from 3.28–3.78 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.48–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Hg–Cl bond distances ranging from 2.37–3.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and four Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClKHg4 square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four K1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two Hg2+ atoms.},
doi = {10.17188/1270650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}