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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 4648603, Japan.;SPring 8, Japan Synchrotron Radiat Res Inst, 1-1-1 Kouto, Sayo 6795198, Japan..ORCID iD: 0000-0002-7306-8458
Nagoya Univ, Grad Sch Engn, Dept Appl Phys, Nagoya, Aichi 4648603, Japan..
Nagoya Univ, Grad Sch Engn, Dept Appl Phys, Nagoya, Aichi 4648603, Japan..
Kyoto Univ, Grad Sch Sci, Dept Chem, Kyoto 6068502, 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 sigma 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
AMER CHEMICAL SOC , 2019. Vol. 58, no 21, p. 14304-14315
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Physical Sciences
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URN: urn:nbn:se:kth:diva-264337DOI: 10.1021/acs.inorgchem.9b00186ISI: 000494894400005PubMedID: 30964663Scopus ID: 2-s2.0-85064759165OAI: oai:DiVA.org:kth-264337DiVA, id: diva2:1373064
Note

QC 20191126. QC 20200109

Available from: 2019-11-26 Created: 2019-11-26 Last updated: 2020-01-09Bibliographically approved

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Forslund, Ola KenjiMånsson, Martin

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