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Title: Materials Data on Sr3Fe2ClO5 by Materials Project

Abstract

Sr3Fe2O5Cl crystallizes in the orthorhombic Pmmm 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 a spread of Sr–O bond distances ranging from 2.77–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.46 Å. Fe+2.50+ 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 two shorter (1.98 Å) and three longer (2.00 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the thirdmore » O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1147559
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; Sr3Fe2ClO5; Cl-Fe-O-Sr
OSTI Identifier:
1738808
DOI:
https://doi.org/10.17188/1738808

Citation Formats

The Materials Project. Materials Data on Sr3Fe2ClO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738808.
The Materials Project. Materials Data on Sr3Fe2ClO5 by Materials Project. United States. doi:https://doi.org/10.17188/1738808
The Materials Project. 2020. "Materials Data on Sr3Fe2ClO5 by Materials Project". United States. doi:https://doi.org/10.17188/1738808. https://www.osti.gov/servlets/purl/1738808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738808,
title = {Materials Data on Sr3Fe2ClO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Fe2O5Cl crystallizes in the orthorhombic Pmmm 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 a spread of Sr–O bond distances ranging from 2.77–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.46 Å. Fe+2.50+ 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 two shorter (1.98 Å) and three longer (2.00 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.},
doi = {10.17188/1738808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}