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Title: Materials Data on FeHg2O3F5 by Materials Project

Abstract

(FeHg2O2F5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two water molecules and one FeHg2O2F5 framework. In the FeHg2O2F5 framework, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with eight equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. Hg is bonded to two O and four F atoms to form distorted HgO2F4 octahedra that share corners with two equivalent HgO2F4 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. Both Hg–O bond lengths are 2.11 Å. All Hg–F bond lengths are 2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hgmore » atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hg atoms. In the third F site, F is bonded in a linear geometry to two equivalent Fe atoms.« less

Publication Date:
Other Number(s):
mp-1225010
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; FeHg2O3F5; F-Fe-Hg-O
OSTI Identifier:
1665569
DOI:
https://doi.org/10.17188/1665569

Citation Formats

The Materials Project. Materials Data on FeHg2O3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665569.
The Materials Project. Materials Data on FeHg2O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1665569
The Materials Project. 2020. "Materials Data on FeHg2O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1665569. https://www.osti.gov/servlets/purl/1665569. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1665569,
title = {Materials Data on FeHg2O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {(FeHg2O2F5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two water molecules and one FeHg2O2F5 framework. In the FeHg2O2F5 framework, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with eight equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. Hg is bonded to two O and four F atoms to form distorted HgO2F4 octahedra that share corners with two equivalent HgO2F4 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. Both Hg–O bond lengths are 2.11 Å. All Hg–F bond lengths are 2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hg atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Fe and two equivalent Hg atoms. In the third F site, F is bonded in a linear geometry to two equivalent Fe atoms.},
doi = {10.17188/1665569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}