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

Title: Materials Data on KHgC2N2ClO by Materials Project

Abstract

KHgC2N2OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.46 Å. Both K–O bond lengths are 2.90 Å. Hg2+ is bonded to two C3+ and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HgC2Cl4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–C bond lengths. All Hg–Cl bond lengths are 3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and onemore » C3+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 2.44 Å. Cl1- is bonded to four equivalent Hg2+ and one O2- atom to form a mixture of edge and corner-sharing ClHg4O square pyramids.« less

Publication Date:
Other Number(s):
mp-1201232
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; KHgC2N2ClO; C-Cl-Hg-K-N-O
OSTI Identifier:
1663016
DOI:
https://doi.org/10.17188/1663016

Citation Formats

The Materials Project. Materials Data on KHgC2N2ClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663016.
The Materials Project. Materials Data on KHgC2N2ClO by Materials Project. United States. doi:https://doi.org/10.17188/1663016
The Materials Project. 2020. "Materials Data on KHgC2N2ClO by Materials Project". United States. doi:https://doi.org/10.17188/1663016. https://www.osti.gov/servlets/purl/1663016. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1663016,
title = {Materials Data on KHgC2N2ClO by Materials Project},
author = {The Materials Project},
abstractNote = {KHgC2N2OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.46 Å. Both K–O bond lengths are 2.90 Å. Hg2+ is bonded to two C3+ and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HgC2Cl4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–C bond lengths. All Hg–Cl bond lengths are 3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 2.44 Å. Cl1- is bonded to four equivalent Hg2+ and one O2- atom to form a mixture of edge and corner-sharing ClHg4O square pyramids.},
doi = {10.17188/1663016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}