Local structure of Mott insulating iron oxychalcogenides La2 O2Fe2 OM2(M= S, Se)

B. Karki; A. Alfailakawi; Benjamin A. Frandsen; M. S. Everett; J. C. Neuefeind; Binjie Xu; Hangdong Wang; Minghu Fang; B. Freelon

doi:10.1103/PhysRevB.104.064101

Local structure of Mott insulating iron oxychalcogenides La2 O2Fe2 OM2(M= S, Se)

B. Karki, A. Alfailakawi, Benjamin A. Frandsen, M. S. Everett, J. C. Neuefeind, Binjie Xu, Hangdong Wang, Minghu Fang, B. Freelon

Research output: Contribution to journal › Article › peer-review

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Abstract

We describe the local structural properties of the iron oxychalcogenides, La2O2Fe2OM2(M=S,Se), by using pair distribution function analysis applied to total scattering data. Our results from neutron powder diffraction show that M = S and Se possess similar nuclear structures at low and room temperatures. The local crystal structures were studied by investigating deviations in atomic positions and the extent of the formation of orthorhombicity. Analysis of the total scattering data suggests that buckling of the Fe2O plane occurs below 100 K. The buckling may occur concomitantly with a change in octahedral height. Furthermore, within a typical range of 1-2 nm, we observed a short-range orthorhombiclike structure suggestive of nematic fluctuations in both of these materials.

Original language	English
Article number	064101
Journal	Physical Review B
Volume	104
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevB.104.064101
State	Published - Aug 1 2021
Externally published	Yes

Funding

This paper has been co-authored by employees of UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allows others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan . The authors thank the University of Louisville for funding support. A.A. thanks Kuwait University for supporting this work through a graduate scholarship. Work at University of Houston was supported by the State of Texas through TcSUH. The research in ZJU is supported by the Ministry of Science and Technology of China under Grants No. 2016YFA0300402 and No. 2015CB921004, the National Natural Science Foundation of China (NSFC) (No. 11974095 and No. 11374261), and the Fundamental Research Funds for the Central Universities. This work used resources of the SNS, a DOE office of Science User Facility operated by the Oak Ridge National Laboratory.

Funders	Funder number
State of Texas
U.S. Department of Energy
University of Louisville
National Natural Science Foundation of China	11974095, 11374261
Ministry of Science and Technology of the People's Republic of China	2016YFA0300402, 2015CB921004
Kuwait University
Fundamental Research Funds for the Central Universities

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title = "Local structure of Mott insulating iron oxychalcogenides La2 O2Fe2 OM2(M= S, Se)",

abstract = "We describe the local structural properties of the iron oxychalcogenides, La2O2Fe2OM2(M=S,Se), by using pair distribution function analysis applied to total scattering data. Our results from neutron powder diffraction show that M = S and Se possess similar nuclear structures at low and room temperatures. The local crystal structures were studied by investigating deviations in atomic positions and the extent of the formation of orthorhombicity. Analysis of the total scattering data suggests that buckling of the Fe2O plane occurs below 100 K. The buckling may occur concomitantly with a change in octahedral height. Furthermore, within a typical range of 1-2 nm, we observed a short-range orthorhombiclike structure suggestive of nematic fluctuations in both of these materials.",

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AU - Karki, B.

AU - Alfailakawi, A.

AU - Frandsen, Benjamin A.

AU - Everett, M. S.

AU - Neuefeind, J. C.

AU - Xu, Binjie

AU - Wang, Hangdong

AU - Fang, Minghu

AU - Freelon, B.

PY - 2021/8/1

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N2 - We describe the local structural properties of the iron oxychalcogenides, La2O2Fe2OM2(M=S,Se), by using pair distribution function analysis applied to total scattering data. Our results from neutron powder diffraction show that M = S and Se possess similar nuclear structures at low and room temperatures. The local crystal structures were studied by investigating deviations in atomic positions and the extent of the formation of orthorhombicity. Analysis of the total scattering data suggests that buckling of the Fe2O plane occurs below 100 K. The buckling may occur concomitantly with a change in octahedral height. Furthermore, within a typical range of 1-2 nm, we observed a short-range orthorhombiclike structure suggestive of nematic fluctuations in both of these materials.

AB - We describe the local structural properties of the iron oxychalcogenides, La2O2Fe2OM2(M=S,Se), by using pair distribution function analysis applied to total scattering data. Our results from neutron powder diffraction show that M = S and Se possess similar nuclear structures at low and room temperatures. The local crystal structures were studied by investigating deviations in atomic positions and the extent of the formation of orthorhombicity. Analysis of the total scattering data suggests that buckling of the Fe2O plane occurs below 100 K. The buckling may occur concomitantly with a change in octahedral height. Furthermore, within a typical range of 1-2 nm, we observed a short-range orthorhombiclike structure suggestive of nematic fluctuations in both of these materials.

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Local structure of Mott insulating iron oxychalcogenides La2 O2Fe2 OM2(M= S, Se)

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