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Title: Materials Data on FeHgO2F5 by Materials Project

Abstract

FeHgO2F5 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two FeHgO2F5 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There is four shorter (1.94 Å) and two longer (1.96 Å) Fe–F bond length. Hg is bonded to two equivalent O and four equivalent F atoms to form distorted HgO2F4 octahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Hg–O bond lengths are 2.12 Å. All Hg–F bond lengths are 2.57 Å. O is bonded in a single-bond geometry to one Hg atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. 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.

Publication Date:
Other Number(s):
mp-1188386
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; FeHgO2F5; F-Fe-Hg-O
OSTI Identifier:
1684508
DOI:
https://doi.org/10.17188/1684508

Citation Formats

The Materials Project. Materials Data on FeHgO2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684508.
The Materials Project. Materials Data on FeHgO2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1684508
The Materials Project. 2020. "Materials Data on FeHgO2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1684508. https://www.osti.gov/servlets/purl/1684508. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1684508,
title = {Materials Data on FeHgO2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeHgO2F5 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two FeHgO2F5 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent HgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There is four shorter (1.94 Å) and two longer (1.96 Å) Fe–F bond length. Hg is bonded to two equivalent O and four equivalent F atoms to form distorted HgO2F4 octahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent HgO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Hg–O bond lengths are 2.12 Å. All Hg–F bond lengths are 2.57 Å. O is bonded in a single-bond geometry to one Hg atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. 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 = {10.17188/1684508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}