journal article·2018-03-13

Selective Hydride Occupation in BaVO3–xHx (0.3 ≤ x ≤ 0.8) with Face- and Corner-Shared Octahedra

Takafumi Yamamoto, Kazuki Shitara, Shunsaku Kitagawa, Akihide Kuwabara, Masahiro Kuroe, Kenji Ishida, Masayuki Ochi, Kazuhiko Kuroki, Kotaro Fujii, Masatomo Yashima, Craig M. Brown, Hiroshi Takatsu, Cedric Tassel, Hiroshi Kageyama

Chemistry of Materials· Volume 30· Issue 5
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Abstract

A growing number of transition metal oxyhydrides have recently been reported, but they are all confined to perovskite-related structures with corner-shared octahedra. Using high pressure synthesis, we have obtained vanadium oxyhydrides BaVO3–xHx (0.3 ≤ x ≤ 0.8) with a 6H-type hexagonal layer structure consisting of face-shared as well as corner-shared octahedra. Synchrotron X-ray and neutron diffraction measurements revealed that, in BaVO2.7H0.3, H– anions are located selectively at the face-shared sites, as supported by DFT calculations, while BaVO2.2H0.8 contains H– anions at both sites though the face-shared preference is partially retained. The selective hydride occupation for BaVO2.7H0.3 appears to suppress electron hopping along the c axis, making this material a quasi-two-dimensional metal characterized by anomalous temperature dependence of the electrical resistivity and strong antiferromagnetic fluctuations. In contrast, the anion disordered BaVO3–xHx in hexagonal (x ≈ 0.8) and cubic (x ≈ 0.9) forms exhibits a semiconducting behavior. This study offers a wide opportunity to develop transition metal oxyhydrides having various polyhedral linkages, along with site preference of H/O anions, aimed at finding interesting phenomena.
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Research context

OpenAlex topics: Magnetic and transport properties of perovskites and related materials · Advanced Condensed Matter Physics · Catalytic Processes in Materials Science

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan

Center for Materials Research by Information Integration (CMI2) Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0047, Japan

Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

Department of Physics, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan

Department of Physics, Osaka University, Toyonaka, Osaka 560-0043, Japan

Department of Chemistry, School of Science, Tokyo Institute of Technology, Tokyo 152-8551, Japan

Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States

CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012, Japan

Funding

Core Research for Evolutional Science and Technology · Japan Society for the Promotion of Science · Japan Science and Technology Agency

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