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Title: Materials Data on Sr3Fe2(ClO2)2 by Materials Project

Abstract

Sr3Fe2(O2Cl)2 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 in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.65 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Sr–Cl 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 2.04 Å. The Fe–Cl bond length is 2.94 Å. O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Fe2+ atom.

Publication Date:
Other Number(s):
mp-1103214
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; Sr3Fe2(ClO2)2; Cl-Fe-O-Sr
OSTI Identifier:
1748423
DOI:
https://doi.org/10.17188/1748423

Citation Formats

The Materials Project. Materials Data on Sr3Fe2(ClO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748423.
The Materials Project. Materials Data on Sr3Fe2(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748423
The Materials Project. 2020. "Materials Data on Sr3Fe2(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748423. https://www.osti.gov/servlets/purl/1748423. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748423,
title = {Materials Data on Sr3Fe2(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Fe2(O2Cl)2 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 in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.65 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Sr–Cl 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 2.04 Å. The Fe–Cl bond length is 2.94 Å. O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Fe2+ atom.},
doi = {10.17188/1748423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}