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Title: Materials Data on FeSeO5 by Materials Project

Abstract

FeSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.85–2.09 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

Authors:
Publication Date:
Other Number(s):
mp-1104227
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; FeSeO5; Fe-O-Se
OSTI Identifier:
1696228
DOI:
https://doi.org/10.17188/1696228

Citation Formats

The Materials Project. Materials Data on FeSeO5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1696228.
The Materials Project. Materials Data on FeSeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1696228
The Materials Project. 2018. "Materials Data on FeSeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1696228. https://www.osti.gov/servlets/purl/1696228. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1696228,
title = {Materials Data on FeSeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.85–2.09 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.},
doi = {10.17188/1696228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}