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Title: Materials Data on Sr3Fe2Cu2S2O5 by Materials Project

Abstract

Sr3Fe2O5Cu2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.80 Å) and eight longer (2.96 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–O bond lengths are 2.54 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is one shorter (1.93 Å) and four longer (2.00 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2-more » is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505310
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; Sr3Fe2Cu2S2O5; Cu-Fe-O-S-Sr
OSTI Identifier:
1262470
DOI:
10.17188/1262470

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr3Fe2Cu2S2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262470.
Persson, Kristin, & Project, Materials. Materials Data on Sr3Fe2Cu2S2O5 by Materials Project. United States. doi:10.17188/1262470.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr3Fe2Cu2S2O5 by Materials Project". United States. doi:10.17188/1262470. https://www.osti.gov/servlets/purl/1262470. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262470,
title = {Materials Data on Sr3Fe2Cu2S2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr3Fe2O5Cu2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.80 Å) and eight longer (2.96 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–O bond lengths are 2.54 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is one shorter (1.93 Å) and four longer (2.00 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1262470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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