Effects of the anion exchange between I− and NCS− coordinated to Co2+-centered tetrahedra in the organic–inorganic hybrid halides

Takuya Ohmi; Ryuju Ito; Sergey A. Nikolaev; Kotaro Fujii; Iain W. H. Oswald; Koki Matsushima; Yuiga Nakamura; James R. Neilson; Masatomo Yashima; Masaki Azuma; Takafumi Yamamoto

doi:10.1039/D5DT00924C

Effects of the anion exchange between I⁻ and NCS⁻ coordinated to Co²⁺-centered tetrahedra in the organic–inorganic hybrid halides†

Takuya Ohmi,

‡^a Ryuju Ito,‡^a Sergey A. Nikolaev,

^a Kotaro Fujii,

^b Iain W. H. Oswald,^c Koki Matsushima,

^ad Yuiga Nakamura,

^e James R. Neilson,

^c Masatomo Yashima,

^b Masaki Azuma

^fag and Takafumi Yamamoto

*^da

Author affiliations

* Corresponding authors

^a Materials and Structures Laboratory, Institute of Integrated Research, Institute of Science Tokyo, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa, Japan
E-mail: yama@kuchem.kyoto-u.ac.jp

^b Department of Chemistry, School of Science, Institute of Science Tokyo, 2-12-1-W4-17 Ookayama, Meguro-ku, Tokyo, Japan

^c Department of Chemistry, Colorado State University, Fort Collins, CO, USA

^d Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyoku, Kyoto, Japan

^e Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo, Japan

^f Research Center for Autonomous Systems Materialogy (ASMat), Institute of Integrated Research, Institute of Science Tokyo, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa, Japan

^g Kanagawa Institute of Industrial Science and Technology, 705-1 Shimoimaizumi, Ebina 243-0435, Japan

Abstract

Mixed-anion compounds provide a unique playground for local coordination engineering due to their heteroleptic coordination around cations. Here, we successfully synthesized novel thiocyanate-containing organic–inorganic hybrid halides (CH₃NH₃)₂Co(NCS)₄ and (CH₃NH₃)₃CoI₄(NCS) with isolated Co(NCS)₄ tetrahedra and mixed-anion CoI₃(NCS) tetrahedra, respectively. Together with (CH₃NH₃)₂CoI₄ with CoI₄ tetrahedra, they provide different types of anion-coordination around Co²⁺ ions. We compare the magnetic properties of these compounds and discuss the effects of anion exchange between I⁻ and NCS⁻ using density functional theory calculations.

This article is part of the themed collection: Spotlight Collection: Mixed-Anion Compounds

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Effects of the anion exchange between I⁻ and NCS⁻ coordinated to Co²⁺-centered tetrahedra in the organic–inorganic hybrid halides†

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Effects of the anion exchange between I⁻ and NCS⁻ coordinated to Co²⁺-centered tetrahedra in the organic–inorganic hybrid halides

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