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Title: Materials Data on K2HgS(ClO2)2 by Materials Project

Abstract

K2HgS(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.36 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.74–3.05 Å. The K–Cl bond length is 3.26 Å. Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 square pyramids. There are a spread of Hg–Cl bond distances ranging from 2.47–3.39 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+more » atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and three equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK2Hg3 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two equivalent Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1189153
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; K2HgS(ClO2)2; Cl-Hg-K-O-S
OSTI Identifier:
1680242
DOI:
https://doi.org/10.17188/1680242

Citation Formats

The Materials Project. Materials Data on K2HgS(ClO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680242.
The Materials Project. Materials Data on K2HgS(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680242
The Materials Project. 2019. "Materials Data on K2HgS(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680242. https://www.osti.gov/servlets/purl/1680242. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680242,
title = {Materials Data on K2HgS(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2HgS(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.36 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.74–3.05 Å. The K–Cl bond length is 3.26 Å. Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 square pyramids. There are a spread of Hg–Cl bond distances ranging from 2.47–3.39 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and three equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK2Hg3 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two equivalent Hg2+ atoms.},
doi = {10.17188/1680242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}