Han, Yifeng ORCID: 0000-0002-7518-978X, Zeng, Yijie, Hendrickx, Mylene, Hadermann, Joke ORCID: 0000-0002-1756-2566, Stephens, Peter W., Zhu, Chuanhui, Grams, Christoph P., Hemberger, Joachim, Frank, Corey, Li, Shufang, Wu, MeiXia, Retuerto, Maria, Croft, Mark, Walker, David, Yao, Dao-Xin, Greenblatt, Martha and Li, Man-Rong ORCID: 0000-0001-8424-9134 (2020). Universal A-Cation Splitting in LiNbO3-Type Structure Driven by Intrapositional Multivalent Coupling. J. Am. Chem. Soc., 142 (15). S. 7168 - 7179. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5126

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Abstract

Understanding the electric dipole switching in multiferroic materials requires deep insight of the atomic-scale local structure evolution to reveal the ferroelectric mechanism, which remains unclear and lacks a solid experimental indicator in high-pressure prepared LiNbO3-type polar magnets. Here, we report the discovery of Zn-ion splitting in LiNbO3-type Zn2FeNbO6 established by multiple diffraction techniques. The coexistence of a high-temperature paraelectric-like phase in the polar Zn2FeNbO6 lattice motivated us to revisit other high-pressure prepared LiNbO3-type A(2)BB'O-6 compounds. The A-site atomic splitting (similar to 1.0-1.2 angstrom between the split-atom pair) in B/B'-mixed Zn2FeTaO6 and O/N-mixed ZnTaO2N is verified by both powder X-ray diffraction structural refinements and high angle annular dark field scanning transmission electron microscopy images, but is absent in single-B-site ZnSnO3. Theoretical calculations are in good agreement with experimental results and suggest that this kind of A-site splitting also exists in the B-site mixed Mn-analogues, Mn2FeMO6 (M = Nb, Ta) and anion-mixed MnTaO2N, where the smaller A-site splitting (similar to 0.2 angstrom atomic displacement) is attributed to magnetic interactions and bonding between A and B cations. These findings reveal universal A-site splitting in LiNbO3-type structures with mixed multivalent B/B', or anionic sites, and the splitting-atomic displacement can be strongly suppressed by magnetic interactions and/or hybridization of valence bands between d electrons of the A- and B-site cations.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Han, YifengUNSPECIFIEDorcid.org/0000-0002-7518-978XUNSPECIFIED
Zeng, YijieUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hendrickx, MyleneUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hadermann, JokeUNSPECIFIEDorcid.org/0000-0002-1756-2566UNSPECIFIED
Stephens, Peter W.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Zhu, ChuanhuiUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Grams, Christoph P.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hemberger, JoachimUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Frank, CoreyUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Li, ShufangUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wu, MeiXiaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Retuerto, MariaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Croft, MarkUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Walker, DavidUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Yao, Dao-XinUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Greenblatt, MarthaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Li, Man-RongUNSPECIFIEDorcid.org/0000-0001-8424-9134UNSPECIFIED
URN: urn:nbn:de:hbz:38-336972
DOI: 10.1021/jacs.0c01814
Journal or Publication Title: J. Am. Chem. Soc.
Volume: 142
Number: 15
Page Range: S. 7168 - 7179
Date: 2020
Publisher: AMER CHEMICAL SOC
Place of Publication: WASHINGTON
ISSN: 1520-5126
Language: English
Faculty: Faculty of Mathematics and Natural Sciences
Divisions: Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics II
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
HIGH-PRESSURE SYNTHESIS; TEMPERATURE-DEPENDENCE; FERROELECTRIC PHASE; POLAR; TRANSITION; ION; CONDUCTIVITY; SCATTERING; ZNSNO3; ORDERMultiple languages
Chemistry, MultidisciplinaryMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/33697

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