U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2FeClO3 by Materials Project
Abstract
Sr2FeO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.58 Å. There are four shorter (3.05 Å) and one longer (3.34 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.84 Å. Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 square pyramids. There is one shorter (1.93 Å) and four longer (2.02 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. Themore »
- Publication Date:
- Other Number(s):
- mp-630641
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-Fe-O-Sr; crystal structure; Sr2FeClO3
- OSTI Identifier:
- 1278993
- DOI:
- https://doi.org/10.17188/1278993
Citation Formats
Materials Data on Sr2FeClO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278993.
Materials Data on Sr2FeClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1278993
2020.
"Materials Data on Sr2FeClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1278993. https://www.osti.gov/servlets/purl/1278993. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1278993,
title = {Materials Data on Sr2FeClO3 by Materials Project},
abstractNote = {Sr2FeO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.58 Å. There are four shorter (3.05 Å) and one longer (3.34 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.84 Å. Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 square pyramids. There is one shorter (1.93 Å) and four longer (2.02 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. Cl1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms.},
doi = {10.17188/1278993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}