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Linear Trimer Formation with Antiferromagnetic Ordering in 1T-CrSe2 Originating from Peierls-like Instabilities and Interlayer Se–Se Interactions
Nagoya Univ, Grad Sch Engn, Dept Appl Phys, Nagoya, Aichi, Japan; SPring 8, Japan Synchrotron Radiat Res Inst, Kouto, Sayo, Japan.ORCID iD: 0000-0002-7306-8458
Nagoya Univ, Grad Sch Engn, Dept Appl Phys, Nagoya, Aichi, Japan.
Nagoya Univ, Grad Sch Engn, Dept Appl Phys, Nagoya, Aichi, Japan.
Kyoto Univ, Grad Sch Sci, Dept Chem, Kyoto, Japan.
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2019 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 21, p. 14304-14315Article in journal (Refereed) Published
Abstract [en]

Anomalous successive structural transitions in layered 1T-CrSe2 with an unusual Cr4+ valency were investigated by synchrotron X-ray diffraction. 1T-CrSe2 exhibits dramatic structural changes in in-plane Cr–Cr and interlayer Se–Se distances, which originate from two interactions: (i) in-plane Cr–Cr interactions derived from Peierls-like trimerization instabilities on the orbitally assisted one-dimensional chains and (ii) interlayer Se–Se interactions through p–p hybridization. As a result, 1T-CrSe2 has the unexpected ground state of an antiferromagnetic metal with multiple Cr linear trimers with three-center–two-electron σ bonds. Interestingly, partial substitution of Se for S atoms in 1T-CrSe2 changes the ground state from an antiferromagnetic metal to an insulator without long-range magnetic ordering, which is due to the weakening of interlayer interactions between anions. The unique low-temperature structures and electronic states of this system are determined by the competition and cooperation of in-plane Cr–Cr and interlayer Se–Se interactions.

Place, publisher, year, edition, pages
2019. Vol. 58, no 21, p. 14304-14315
National Category
Theoretical Chemistry
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URN: urn:nbn:se:uu:diva-397641DOI: 10.1021/acs.inorgchem.9b00186ISI: 000494894400005PubMedID: 30964663OAI: oai:DiVA.org:uu-397641DiVA, id: diva2:1373088
Funder
Swedish Research Council, 2014-6426Swedish Research Council, 2016-06955Swedish Research Council, 2017-05078Carl Tryggers foundation , CTS-16:324EU, Horizon 2020Available from: 2019-11-26 Created: 2019-11-26 Last updated: 2019-11-26Bibliographically approved

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