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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 3-coordinate geometry to three equivalent O and five Br atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.48–3.53 Å. Hg is bonded to four Br atoms to form corner-sharing HgBr4 tetrahedra. There are a spread of Hg–Br bond distances ranging from 2.59–2.82 Å. O is bonded in a rectangular see-saw-like geometry to three equivalent K and one Br atom. The O–Br bond length is 1.80 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Hg, and one O atom. In the second Br site, Br is bonded in a 4-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a water-like geometry to two equivalent Hg atoms.

Publication Date:
Other Number(s):
mp-1102516
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:
1707162
DOI:
https://doi.org/10.17188/1707162

Citation Formats

The Materials Project. Materials Data on KHgBr3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707162.
The Materials Project. Materials Data on KHgBr3O by Materials Project. United States. doi:https://doi.org/10.17188/1707162
The Materials Project. 2020. "Materials Data on KHgBr3O by Materials Project". United States. doi:https://doi.org/10.17188/1707162. https://www.osti.gov/servlets/purl/1707162. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707162,
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 3-coordinate geometry to three equivalent O and five Br atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.48–3.53 Å. Hg is bonded to four Br atoms to form corner-sharing HgBr4 tetrahedra. There are a spread of Hg–Br bond distances ranging from 2.59–2.82 Å. O is bonded in a rectangular see-saw-like geometry to three equivalent K and one Br atom. The O–Br bond length is 1.80 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Hg, and one O atom. In the second Br site, Br is bonded in a 4-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a water-like geometry to two equivalent Hg atoms.},
doi = {10.17188/1707162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}