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Title: Materials Data on KHgBr3O by Materials Project

Abstract

KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 120 degrees geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.63 Å. There are a spread of K–Br bond distances ranging from 3.50–3.66 Å. Hg is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.51 Å) and two longer (3.16 Å) Hg–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Hg atom. In the second Br site, Br is bonded in a 1-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom.

Publication Date:
Other Number(s):
mp-1180805
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; KHgBr3O; Br-Hg-K-O
OSTI Identifier:
1738988
DOI:
https://doi.org/10.17188/1738988

Citation Formats

The Materials Project. Materials Data on KHgBr3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738988.
The Materials Project. Materials Data on KHgBr3O by Materials Project. United States. doi:https://doi.org/10.17188/1738988
The Materials Project. 2020. "Materials Data on KHgBr3O by Materials Project". United States. doi:https://doi.org/10.17188/1738988. https://www.osti.gov/servlets/purl/1738988. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738988,
title = {Materials Data on KHgBr3O by Materials Project},
author = {The Materials Project},
abstractNote = {KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 120 degrees geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.63 Å. There are a spread of K–Br bond distances ranging from 3.50–3.66 Å. Hg is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.51 Å) and two longer (3.16 Å) Hg–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Hg atom. In the second Br site, Br is bonded in a 1-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom.},
doi = {10.17188/1738988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}