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Title: Materials Data on FeSO7 by Materials Project

Abstract

FeSO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one FeSO7 ribbon oriented in the (0, 1, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.83–2.31 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a bent 120 degrees geometrymore » to one Fe and one O atom. The O–O bond length is 1.25 Å.« less

Publication Date:
Other Number(s):
mp-1181666
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; FeSO7; Fe-O-S
OSTI Identifier:
1685064
DOI:
https://doi.org/10.17188/1685064

Citation Formats

The Materials Project. Materials Data on FeSO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685064.
The Materials Project. Materials Data on FeSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1685064
The Materials Project. 2020. "Materials Data on FeSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1685064. https://www.osti.gov/servlets/purl/1685064. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685064,
title = {Materials Data on FeSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {FeSO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one FeSO7 ribbon oriented in the (0, 1, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.83–2.31 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.25 Å.},
doi = {10.17188/1685064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}