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Title: Materials Data on FeSO10 by Materials Project

Abstract

FeSO8O2 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of six hexaoxane molecules and six FeSO8 ribbons oriented in the (0, 0, 1) direction. In each FeSO8 ribbon, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.26 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom.more » In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.« less

Publication Date:
Other Number(s):
mp-1181880
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; FeSO10; Fe-O-S
OSTI Identifier:
1652524
DOI:
https://doi.org/10.17188/1652524

Citation Formats

The Materials Project. Materials Data on FeSO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652524.
The Materials Project. Materials Data on FeSO10 by Materials Project. United States. doi:https://doi.org/10.17188/1652524
The Materials Project. 2020. "Materials Data on FeSO10 by Materials Project". United States. doi:https://doi.org/10.17188/1652524. https://www.osti.gov/servlets/purl/1652524. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652524,
title = {Materials Data on FeSO10 by Materials Project},
author = {The Materials Project},
abstractNote = {FeSO8O2 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of six hexaoxane molecules and six FeSO8 ribbons oriented in the (0, 0, 1) direction. In each FeSO8 ribbon, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.26 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.},
doi = {10.17188/1652524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}