Local Distortions and Metal–Semiconductor–Metal Transition in Quasi-One-Dimensional Nanowire Compounds AV3Q3Oδ (A = K, Rb, Cs and Q = Se, Te)

Guo, Zhongnan; Sun, Fan; Puggioni, Danilo; Luo, Yubo; Li, Xiaotong; Zhou, Xiuquan; Chung, Duck Young; Cheng, Erjian; Li, Shiyan; Rondinelli, James M.; Yuan, Wenxia; Kanatzidis, Mercouri G.

doi:10.1021/acs.chemmater.1c00434

Title: Local Distortions and Metal–Semiconductor–Metal Transition in Quasi-One-Dimensional Nanowire Compounds AV₃Q₃O_δ (A = K, Rb, Cs and Q = Se, Te)

Journal Article · Fri Apr 02 00:00:00 EDT 2021 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c00434· OSTI ID:1818212

^[1]; Sun, Fan ^[2]; Puggioni, Danilo ^[3];

^[3];

^[4]; Chung, Duck Young ^[4]; Cheng, Erjian ^[5]; Li, Shiyan ^[5];

^[3];

^[2];

^[6]

Univ. of Science and Technology, Beijing (China); Northwestern Univ., Evanston, IL (United States)
Univ. of Science and Technology, Beijing (China)
Northwestern Univ., Evanston, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Fudan Univ., Shanghai (China)
Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Metal cluster compounds have garnered renewed interest in the search for novel superconductors and topological semimetals owing to structural instabilities of metal-cluster geometries and broken symmetries. Here we synthesized needle-like crystals of the V-cluster-based quasi-one-dimensional (Q1D) materials AV₃Q₃O_δ (A = K, Rb, Cs, Q= Se, Te) which can also be viewed as being composed of parallel nanowires. We examine how changes in their average and local structure control their electronic properties. All compounds crystallize in the TIFe₃Te₃-type structure (P6₃/m space group) with infinite (V₃)Q₃)^-double-walled columnar chains separated by A⁺ cations. Our single-crystal and synchrotron powder diffraction studies indicate oxygen atoms partially occupy the center site of the V₆ octahedral metal cluster cages in KV₃Te₃O_0.33, RbV₃Te₃O_0.32, and CsV₃Te₃O_0.35, whereas KV₃Se₃ is structurally oxygen-free. Our synchrotron X-ray pair distribution function (PDF) analyses indicate that the oxygen-free V₆cluster octahedra in KV₃Se₃ are highly distorted perpendicular to the chain direction even at room temperature, reducing the symmetry of the average structure from hexagonal P6₃/m to monoclinic P2₁/m. Our theoretical calculation supports this P2₁/m distortion and suggests the structure further distorts to P2₁ or P2₁/c at lower temperatures. In contrast, the oxygen-centered V-cluster in KV₃Te₃O_0.33 exhibits a V-3-triangle-trimerization along the chain direction. This feature is discernible from the local PDF and is consistent with lattice dynamical calculations based on density functional theory. Resistivity measurements indicate that KV₃Se₃ exhibits metallic behavior, whereas a dramatic metal-semiconductor-metal transition emerges in KV₃Te₃O_6.33, RbV₃Te₃O_0.32, and CsV₃Te₃O_0.35because of oxygen disorder and changes in local structure captured from our electronic structure analyses of the Fermi surface. Our investigation of the AV₃Q₃O₆ family demonstrates the importance of understanding local changes in structure driven by electronic instabilities, which can guide the search for new quantum materials in other low-dimensional cluster-compound materials.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1818212

Journal Information:: Chemistry of Materials, Vol. 33, Issue 7; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Local Distortions and Metal–Semiconductor–Metal Transition in Quasi-One-Dimensional Nanowire Compounds AV3Q3Oδ (A = K, Rb, Cs and Q = Se, Te)

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Title: Local Distortions and Metal–Semiconductor–Metal Transition in Quasi-One-Dimensional Nanowire Compounds AV₃Q₃O_δ (A = K, Rb, Cs and Q = Se, Te)