Unexpected Trend Deviation in Isoelectronic Transition Metal Borides A3T5B2 (A = group 4, T = group 9): Ti3Co5B2- vs. Perovskite-Type Studied by Experiments and DFT Calculations

Pritam Shankhari, Jan P. Scheifers, Martin Hermus, Kunio Yubuta, Boniface P.T. Fokwa

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

We present the first bulk synthesis of Ti3Co5B2, which was realized by arc-melting a Co-rich elemental mixture. Our X-ray diffraction studies revealed a Ti/Co mixed occupancy on one of two possible Ti sites suggesting a phase width with x = 0–0.52 in Ti3–xCo5+xB2. Moreover, we studied experimentally and theoretically the isoelectronic substitution of Ti and Co by their respective higher homologues (Zr/Rh and Hf/Ir). Surprisingly, Ti3Co5B2-type phase was obtained only for the Hf/Ir combination (single crystal analysis of Hf3Ir5B2), whereas for Zr/Rh a perovskite-like phase (ZrRh3Bx) was discovered instead. We found that small but crucial differences (atomic radius ratio and electronegativity difference) between elements of the same group in the periodic Table are responsible for the unexpected trend deviation. This finding is supported by DFT calculations of the free energy of formation.

本文言語英語
ページ(範囲)1551-1556
ページ数6
ジャーナルZeitschrift fur Anorganische und Allgemeine Chemie
643
21
DOI
出版ステータス出版済み - 11 17 2017
外部発表はい

All Science Journal Classification (ASJC) codes

  • 無機化学

フィンガープリント

「Unexpected Trend Deviation in Isoelectronic Transition Metal Borides A<sub>3</sub>T<sub>5</sub>B<sub>2</sub> (A = group 4, T = group 9): Ti<sub>3</sub>Co<sub>5</sub>B<sub>2</sub>- vs. Perovskite-Type Studied by Experiments and DFT Calculations」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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