Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8),Journal of Materials Chemistry C

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Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2021-09-01 , DOI: 10.1039/d1tc02901k
Daniel Díaz-Anichtchenko ₁ , Robin Turnbull ₁ , Enrico Bandiello ₁ , Simone Anzellini ₂ , Srungarpu Nagabhusan Achary ₃ , Daniel Errandonea ₁

Affiliation

The high pressure stability of α-Cu₃V₂O₈ has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu₃V₂O₈ undergoes a pressure-induced chemical decomposition into CuO and V₂O₅ at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon products. Additionally, we determine the bulk modulus of α-Cu₃V₂O₈ to be the lowest of all known vanadates, at 52(2) GPa, due to its crystal structure, and determine the corresponding isothermal compressibility tensor.

中文翻译：

原钒酸铜 (α-Cu3V2O8) 的压力诱导化学分解

已经通过补充高压同步加速器 X 射线衍射实验和理论密度泛函理论计算研究了 α-Cu ₃ V ₂ O _{8 的}高压稳定性。实验和理论的结果非常吻合。这项工作的主要结果是 α-Cu ₃ V ₂ O ₈经历压力诱导的化学分解成 CuO 和 V ₂ O ₅根据实验观察，在 ~1.35 GPa 的适度压力下，根据计算在 ~2.45 GPa 下。用焓计算研究分解，主要驱动因素之一是分解产物中金属原子的八面体氧配位的稳定性。此外，由于其晶体结构，我们确定 α-Cu ₃ V ₂ O ₈的体积模量是所有已知钒酸盐中最低的，为 52(2) GPa，并确定相应的等温压缩张量。

更新日期：2021-09-06

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