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Title: Materials Data on Sr3FeCo(ClO2)2 by Materials Project

Abstract

Sr3FeCo(O2Cl)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.08 Å) and one longer (3.25 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.14 Å) and one longer (3.41 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Sr–O bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.05 Å. The Fe–Cl bond length is 2.98 Å. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.05 Å. The Co–Cl bond length is 2.66 Å. There are two inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr4Co2 octahedra, edges with three OSr4Co2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Co2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1218403
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; Sr3FeCo(ClO2)2; Cl-Co-Fe-O-Sr
OSTI Identifier:
1667270
DOI:
https://doi.org/10.17188/1667270

Citation Formats

The Materials Project. Materials Data on Sr3FeCo(ClO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667270.
The Materials Project. Materials Data on Sr3FeCo(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667270
The Materials Project. 2020. "Materials Data on Sr3FeCo(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667270. https://www.osti.gov/servlets/purl/1667270. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1667270,
title = {Materials Data on Sr3FeCo(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3FeCo(O2Cl)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.08 Å) and one longer (3.25 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.14 Å) and one longer (3.41 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Sr–O bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.05 Å. The Fe–Cl bond length is 2.98 Å. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.05 Å. The Co–Cl bond length is 2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr4Co2 octahedra, edges with three OSr4Co2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Co2+ atom.},
doi = {10.17188/1667270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}