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<p>The behavior of iron carbonates at high pressures is relevant for geological processes occurring in Earth interiors. Here, cubic iron <i>sp</i><sup>3</sup>-carbonate Fe<sub>2</sub>[C<sub>4</sub>O<sub>10</sub>] was synthesized in diamond anvil cell by reacting Fe<sub>2</sub>O<sub>3</sub> and CO<sub>2</sub> at 65(4) GPa and 3000(±500) K, simulating the environment of localized thermal anomalies in the mantle. The crystal structure, determined by in situ single-crystal X-ray diffraction, features pyramidal [C<sub>4</sub>O<sub>10</sub>]<sup>4-</sup> anions. The experimental crystal structure corresponds to a structural model from density functional theory calculations. Experimentally determined values for zero-pressure volume <i>V</i><sub>0</sub> and bulk modulus <i>K</i><sub>0</sub> are: <i>V</i><sub>0</sub> = 1059(17) Å<sup>3</sup>, <i>K</i><sub>0</sub> = 160(18) GPa, The DFT-calculated Raman spectrum, modeled with zinc substituting iron, matches the experimental one, supporting the structural model’s accuracy. Fe<sub>2</sub>[C<sub>4</sub>O<sub>10</sub>] remained stable upon decompression down to 25 GPa, below which it amorphized. DFT calculations also reveal a spin crossover of Fe<sup>2+</sup> cations at 95 GPa, which is significantly higher than in other Fe<sup>2+</sup>-containing carbonates.</p><p></p>

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High-pressure synthesis and crystal structure of iron sp3-carbonate (Fe2[C4O10]) featuring pyramidal [C4O10]4- anions

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年3月5日

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  • Valentin Kovalev,
  • Dominik Spahr,
  • Bjoern Winkler,
  • Lkhamsuren Bayarjargal,
  • Lena Wedek,
  • Alena Aslandukova,
  • Anna Pakhomova,
  • Gaston Garbarino,
  • Elena Bykova

摘要

The behavior of iron carbonates at high pressures is relevant for geological processes occurring in Earth interiors. Here, cubic iron sp3-carbonate Fe2[C4O10] was synthesized in diamond anvil cell by reacting Fe2O3 and CO2 at 65(4) GPa and 3000(±500) K, simulating the environment of localized thermal anomalies in the mantle. The crystal structure, determined by in situ single-crystal X-ray diffraction, features pyramidal [C4O10]4- anions. The experimental crystal structure corresponds to a structural model from density functional theory calculations. Experimentally determined values for zero-pressure volume V0 and bulk modulus K0 are: V0 = 1059(17) Å3, K0 = 160(18) GPa, The DFT-calculated Raman spectrum, modeled with zinc substituting iron, matches the experimental one, supporting the structural model’s accuracy. Fe2[C4O10] remained stable upon decompression down to 25 GPa, below which it amorphized. DFT calculations also reveal a spin crossover of Fe2+ cations at 95 GPa, which is significantly higher than in other Fe2+-containing carbonates.