Crystal Chemistry of NaSICONs: Ideal Framework, Distortion, and Connection to Properties,Chemistry of Materials

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Crystal Chemistry of NaSICONs: Ideal Framework, Distortion, and Connection to Properties
Chemistry of Materials ( IF 7.2 ) Pub Date : 2021-09-24 , DOI: 10.1021/acs.chemmater.1c02695
Maxim Avdeev _{1,

2}

Affiliation

The crystal structure of R3̅c NaSICON type A_xM₂(TO₄)₃ (M = Al, Ce, Co, Cr, Fe, Ge, Hf, In, Li, Mg, Mn, Mo, Na, Nb, Ni, Sb, Sc, Se, Sn, Ta, Ti, U, V, Y, Yb, Zn, Zr; T = As, Ge, Mo, P, S, Si, V) with its multiple internal degrees of freedom offers considerable flexibility and can accommodate dozens of different ions leading to hundreds of reported compositions. In this work, the ideal R3̅c structure with undistorted [MO₆] octahedra and [TO₄] tetrahedra is parametrized and used to quantify distortion of about 340 real NaSICON-type oxides consistently across the entire family. It is shown that distortion is primarily driven by the size mismatch between the A cations and M₂(TO₄)₃ framework, that can be used to optimize the geometry of the structure to control properties, such as A-ionic conductivity or thermal expansion.

中文翻译：

NaSICON 的晶体化学：理想的框架、畸变和与特性的联系

R 3̅ c NaSICON 型 A _x M ₂ (TO ₄ ) ₃ (M = Al、Ce、Co、Cr、Fe、Ge、Hf、In、Li、Mg、Mn、Mo、Na、Nb、Ni )的晶体结构、Sb、Sc、Se、Sn、Ta、Ti、U、V、Y、Yb、Zn、Zr；T = As、Ge、Mo、P、S、Si、V）及其多个内部自由度提供了可观的灵活性，可以容纳数十种不同的离子，从而产生数百种报告的成分。在这项工作中，理想的R 3̅ c结构具有无畸变的 [MO ₆ ] 八面体和 [TO ₄] 四面体被参数化并用于量化整个系列中大约 340 种真实 NaSICON 型氧化物的畸变。结果表明，畸变主要是由 A 阳离子和 M ₂ (TO ₄ ) ₃骨架之间的尺寸不匹配引起的，可用于优化结构的几何形状以控制性能，例如 A 离子电导率或热膨胀.

更新日期：2021-10-12

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