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Title: Materials Data on KHgI3O by Materials Project

Abstract

KHgOI3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 150 degrees geometry to two equivalent O and four I atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.47–3.75 Å. Hg is bonded to four I atoms to form distorted corner-sharing HgI4 trigonal pyramids. There are a spread of Hg–I bond distances ranging from 2.74–3.30 Å. O is bonded in a trigonal planar geometry to two equivalent K and one I atom. The O–I bond length is 1.91 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Hg atom. In the third I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Hg atom.

Authors:
Publication Date:
Other Number(s):
mp-1191626
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KHgI3O; Hg-I-K-O
OSTI Identifier:
1711149
DOI:
https://doi.org/10.17188/1711149

Citation Formats

The Materials Project. Materials Data on KHgI3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711149.
The Materials Project. Materials Data on KHgI3O by Materials Project. United States. doi:https://doi.org/10.17188/1711149
The Materials Project. 2020. "Materials Data on KHgI3O by Materials Project". United States. doi:https://doi.org/10.17188/1711149. https://www.osti.gov/servlets/purl/1711149. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711149,
title = {Materials Data on KHgI3O by Materials Project},
author = {The Materials Project},
abstractNote = {KHgOI3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 150 degrees geometry to two equivalent O and four I atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.47–3.75 Å. Hg is bonded to four I atoms to form distorted corner-sharing HgI4 trigonal pyramids. There are a spread of Hg–I bond distances ranging from 2.74–3.30 Å. O is bonded in a trigonal planar geometry to two equivalent K and one I atom. The O–I bond length is 1.91 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Hg atom. In the third I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Hg atom.},
doi = {10.17188/1711149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}