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Title: Materials Data on K2HgHCl4 by Materials Project

Abstract

(K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1212075
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; K2HgHCl4; Cl-H-Hg-K
OSTI Identifier:
1716868
DOI:
https://doi.org/10.17188/1716868

Citation Formats

The Materials Project. Materials Data on K2HgHCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716868.
The Materials Project. Materials Data on K2HgHCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1716868
The Materials Project. 2020. "Materials Data on K2HgHCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1716868. https://www.osti.gov/servlets/purl/1716868. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1716868,
title = {Materials Data on K2HgHCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {(K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.},
doi = {10.17188/1716868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}