Chemical Bonding Governs Complex Magnetism in MnPt5P

Gui, Xin; Klein, Ryan A.; Brown, Craig M.; Xie, Weiwei

doi:10.1021/acs.inorgchem.0c02403

Title: Chemical Bonding Governs Complex Magnetism in MnPt₅P

Journal Article · Wed Dec 16 00:00:00 EST 2020 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.0c02403· OSTI ID:1764921

^[1];

^[2]; Brown, Craig M. ^[3];

^[4]

Princeton Univ., NJ (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Rutgers Univ., Piscataway, NJ (United States)

Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid-state materials. MnPt₅P, a derivative of the rare-earth-free ferromagnetic MnPt₅As, was discovered and is presented in this work. Specifically, MnPt₅P was synthesized, and its crystal structure and chemical composition were characterized by X-ray diffraction as well as energy-dispersive X-ray spectroscopy. Accordingly, MnPt₅P crystallizes in the layered tetragonal structure with the space group P4/mmm (No. 123), in which the face-shared Mn@Pt₁₂ polyhedral layers are separated by P layers. In contrast to the ferromagnetism observed in MnPt₅As, the magnetic properties measurements on MnPt₅P show antiferromagnetic ordering occurs at ~188 K with a strong magnetic anisotropy in and out of the ab-plane. Moreover, a spin-flop transition appears when a high magnetic field is applied. An A-type antiferromagnetic structure was obtained from the analysis of powder neutron diffraction (PND) patterns collected at 150 and 9 K. Calculated electronic structures imply that hybridization of Mn-3d and Pt-5d orbitals is critical for both the structural stability and observed magnetic properties. Semiempirical molecular orbitals calculations on both MnPt₅P and MnPt₅As indicate that the lack of 4p character on the P atoms at the highest occupied molecular orbital (HOMO) in MnPt₅P may cause the different magnetic behavior in MnPt₅P compared to MnPt₅As. The discovery of MnPt₅P, along with our previously reported MnPt5As, parametrizes the end points of a tunable system to study the chemical bonding which tunes the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling (SOC) effect.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Fuel Cell Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1764921

Report Number(s):: NREL/JA-5900-77032; MainId:24995; UUID:57eba9e2-5b52-42f8-828d-92f7c32de207; MainAdminID:19271

Journal Information:: Inorganic Chemistry, Vol. 60, Issue 1; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
MnPt5P
x-ray diffraction
energy-dispersive
x-ray spectroscopy
chemical bonding
magnetism

Title: Chemical Bonding Governs Complex Magnetism in MnPt5P

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Title: Chemical Bonding Governs Complex Magnetism in MnPt₅P