A Polar Magnetic and Insulating Double Corundum Oxide: Mn2MnSbO6 with Ordered Mn(II) and Mn(III) Ions

Feng, Hai L.; Kang, Chang-Jong; Kim, Bongjae; Kim, Kyoo; Croft, Mark; Liu, Sizhan; Tyson, Trevor A.; Stavitski, Eli; Zu, Rui; Gopalan, Venkatraman; Lapidus, Saul H.; Frank, Corey E.; Shi, Youguo; Walker, David; Greenblatt, Martha

doi:10.1021/acs.chemmater.1c02046

Title: A Polar Magnetic and Insulating Double Corundum Oxide: Mn₂MnSbO₆ with Ordered Mn(II) and Mn(III) Ions

Journal Article · 10 August 2021 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.1c02046 · OSTI ID:1832766

^[1];

^[2];

^[3]; Kim, Kyoo ^[4]; Croft, Mark ^[5]; Liu, Sizhan ^[6];

^[6]; Stavitski, Eli ^[7];

^[8];

^[9]; Frank, Corey E. ^[5]; Shi, Youguo ^[10]; Walker, David ^[11];

^[5]

Rutgers Univ., Piscataway, NJ (United States); Chinese Academy of Sciences (CAS), Beijing (China)
Chungnam National University, Daejeon (Korea, Republic of)
Kunsan National University, Gunsan (Korea, Republic of)
Korea Atomic Energy Research Institute (KAERI), Daejeon (Korea, Republic of)
Rutgers Univ., Piscataway, NJ (United States)
New Jersey Institute of Technology, Newark, NJ (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Pennsylvania State Univ., University Park, PA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Chinese Academy of Sciences (CAS), Beijing (China)
Columbia Univ., Palisades, NY (United States)

A new magnetic insulator Mn₂MnSbO₆ with a polar crystal structure and an ordered Mn²⁺ and Mn³⁺ arrangement was synthesized under a high pressure of 7.5 GPa and 1300 °C. The crystal structure of Mn₂MnSbO₆, investigated by synchrotron powder X-ray diffraction, was found to be isomorphous with that of Ni₃TeO₆-type, space group R3. The non-centrosymmetric structure was confirmed by the second-harmonic generation measurements. The X-ray absorption near-edge spectroscopy measurement confirmed the nominal oxidation states of Mn²⁺₂Mn³⁺SbO₆. Magnetic measurements indicate that Mn₂MnSbO₆ orders antiferromagnetically below 44 K and undergoes a field-induced spin-flop transition at 5 K. First-principles calculations indicate an antiferromagnetic ground state with up/up/up/down/down/down (uuuddd) spin configuration of the six crystallographically unique Mn ions in the c-axis doubled magnetic structure. The density functional theory calculations also substantiate the experimentally observed charge ordering of the Mn²⁺/Mn³⁺ ions and the insulating behavior due to a bandgap of 0.52 eV. Finally, to the best of our knowledge, this is the first double corundum oxide containing Jahn–Teller active Mn³⁺ ions.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: National Research Foundation (NRF); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1832766

Report Number(s):: BNL-222189-2021-JAAM

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 16 Vol. 33; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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