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Title: Materials Data on FeSO8 by Materials Project

Abstract

(Fe2S2O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one Fe2S2O13 ribbon oriented in the (1, 0, 0) direction. In the Fe2S2O13 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.76–2.07 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.62–2.03 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra andmore » a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. 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 bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom.« less

Publication Date:
Other Number(s):
mp-1181788
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; FeSO8; Fe-O-S
OSTI Identifier:
1685896
DOI:
https://doi.org/10.17188/1685896

Citation Formats

The Materials Project. Materials Data on FeSO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685896.
The Materials Project. Materials Data on FeSO8 by Materials Project. United States. doi:https://doi.org/10.17188/1685896
The Materials Project. 2019. "Materials Data on FeSO8 by Materials Project". United States. doi:https://doi.org/10.17188/1685896. https://www.osti.gov/servlets/purl/1685896. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685896,
title = {Materials Data on FeSO8 by Materials Project},
author = {The Materials Project},
abstractNote = {(Fe2S2O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one Fe2S2O13 ribbon oriented in the (1, 0, 0) direction. In the Fe2S2O13 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.76–2.07 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.62–2.03 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. 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 bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom.},
doi = {10.17188/1685896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}