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Abstract <p>A crystal of the [V<sub>3</sub>Se<sub>12</sub>I<sub>2</sub>]I<sub>3</sub>·1/4I<sub>2</sub> vanadium selenoiodide is prepared by a reaction of vanadium, selenium, and iodine at 240&#xa0;°C. According to the single-crystal XRD data (<i>P</i>2<sub>1</sub>/<i>c</i> space group, <i>a</i>&#xa0;=&#xa0;19.1162(7)&#xa0;Å, <i>b</i>&#xa0;=&#xa0;13.6844(5)&#xa0;Å, <i>c</i>&#xa0;=&#xa0;18.1423(6)&#xa0;Å, β&#xa0;=&#xa0;90.663(2)°, <i>V</i>&#xa0;=&#xa0;4745.6(3)&#xa0;Å<sup>3</sup>, <i>T</i>&#xa0;=&#xa0;150&#xa0;K, <i>Z&#xa0;=&#xa0;</i>8), the [V<sub>3</sub>Se<sub>12</sub>I<sub>2</sub>]I<sub>3</sub>·1/4I<sub>2</sub> structure contains positively charged <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10947_2025_3047_Article_IEq1.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="83" /> </InlineMediaObject> <EquationSource Format="TEX">\([{{\text{V}}_{3}}\text{S}{{\text{e}}_{12}}{{\text{I}}_{2}}]_{\infty }^{+}\)</EquationSource> </InlineEquation> chains composed of {V<sub>3</sub>I(Se<sub>2</sub>)<sub>3</sub>(Se<sub>2</sub>I)} linear groups with V⋯V distances of 2.98&#xa0;Å. The groups are interconnected by μ-(Se<sub>2</sub>) and μ-(Se<sub>2</sub>I) bridging ligands (one at a time) with a larger V⋯V distance of 3.74&#xa0;Å. The [V<sub>3</sub>Se<sub>12</sub>I<sub>2</sub>]I<sub>3</sub>·1/4I<sub>2</sub> structure is characterized by the presence of a Se–Se–I ligand connecting vanadium atoms by the μ-Se<sub>2</sub>-κ<sup>2</sup>,κ<sup>1</sup> type. The calculated bandgap of 0.78&#xa0;eV indicates that the vanadium selenoiodide possesses semiconducting properties. The crystal structure of [V<sub>3</sub>Se<sub>12</sub>I<sub>2</sub>]I<sub>3</sub>·1/4I<sub>2</sub> is discussed; the electronic structure and stability of this compound are calculated.</p>

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Crystal and Electronic Structures of a Chain Vanadium Selenoiodide [V3Se12I2]I3·1/4I2

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • R. R. Galiev,
  • V. Y. Komarov,
  • S. G. Kozlova,
  • S. B. Artemkina,
  • V. E. Fedorov

摘要

Abstract

A crystal of the [V3Se12I2]I3·1/4I2 vanadium selenoiodide is prepared by a reaction of vanadium, selenium, and iodine at 240 °C. According to the single-crystal XRD data (P21/c space group, a = 19.1162(7) Å, b = 13.6844(5) Å, c = 18.1423(6) Å, β = 90.663(2)°, V = 4745.6(3) Å3, T = 150 K, Z = 8), the [V3Se12I2]I3·1/4I2 structure contains positively charged \([{{\text{V}}_{3}}\text{S}{{\text{e}}_{12}}{{\text{I}}_{2}}]_{\infty }^{+}\) chains composed of {V3I(Se2)3(Se2I)} linear groups with V⋯V distances of 2.98 Å. The groups are interconnected by μ-(Se2) and μ-(Se2I) bridging ligands (one at a time) with a larger V⋯V distance of 3.74 Å. The [V3Se12I2]I3·1/4I2 structure is characterized by the presence of a Se–Se–I ligand connecting vanadium atoms by the μ-Se2-κ2,κ1 type. The calculated bandgap of 0.78 eV indicates that the vanadium selenoiodide possesses semiconducting properties. The crystal structure of [V3Se12I2]I3·1/4I2 is discussed; the electronic structure and stability of this compound are calculated.