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<p>A new ternary rare-earth indide, ErCo<sub>2</sub>In, was synthesized by arc-melting and subsequent annealing at 1070&#xa0;K for 720&#xa0;h. The compound extends the <i>RE</i>Co<sub>2</sub>In (<i>RE</i> = Y, Pr, Nd, Sm, Gd, Tb, Dy, Ho) series. Single-crystal X-ray diffraction revealed ErCo<sub>2</sub>In to crystallize in the TbCo<sub>2</sub>In-type (a coloring variant of the PrCo<sub>2</sub>Ga-type) structure type in <i>oP</i>8, space group <i>Pmma</i>, Wyckoff sequence <i>f</i><sup><i>2</i></sup><i>ea</i>, <i>a</i> = 4.999(4), <i>b</i> = 4.029(3) and <i>c</i> = 7.078(5)&#xa0;Å. The crystal structure characterization with X-ray methods was further supplemented with DFT and materials informatics methods. The crystal bond analyzer (CBA) was developed as a user-prompt materials informatics software for high-throughput system analysis. CBA allows visual exploration of bonding in binary and ternary systems, and it reveals for ErCo<sub>2</sub>In the prevalence of the <i>RE</i>-Co interactions in <i>RE</i>–Co–In systems with the mid-range-rare-earth metals (up to Er), while the <i>RE</i>–Co–In systems with <i>RE</i> beyond Er have the prevalence of Co-In interactions.</p>

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Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In

  • 期刊论文

  • 发表日期：

    2025年6月2日

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  • Yuriy Tyvanchuk,
  • Sangjoon Lee,
  • Volodymyr Babizhetskyy,
  • Volodymyr Smetana,
  • Anja-Verena Mudring,
  • Mariya Dzevenko,
  • Emil I. Jaffal,
  • Balaranjan Selvaratnam,
  • Anton O. Oliynyk

摘要

A new ternary rare-earth indide, ErCo2In, was synthesized by arc-melting and subsequent annealing at 1070 K for 720 h. The compound extends the RECo2In (RE = Y, Pr, Nd, Sm, Gd, Tb, Dy, Ho) series. Single-crystal X-ray diffraction revealed ErCo2In to crystallize in the TbCo2In-type (a coloring variant of the PrCo2Ga-type) structure type in oP8, space group Pmma, Wyckoff sequence f2ea, a = 4.999(4), b = 4.029(3) and c = 7.078(5) Å. The crystal structure characterization with X-ray methods was further supplemented with DFT and materials informatics methods. The crystal bond analyzer (CBA) was developed as a user-prompt materials informatics software for high-throughput system analysis. CBA allows visual exploration of bonding in binary and ternary systems, and it reveals for ErCo2In the prevalence of the RE-Co interactions in RE–Co–In systems with the mid-range-rare-earth metals (up to Er), while the RE–Co–In systems with RE beyond Er have the prevalence of Co-In interactions.