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Polytypism and Packing-Dependent Colossal Positive and Negative Thermal Expansion in a 2D Layered Cerium-Based Coordination Polymerстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Kendin Mikhail, Shaulskaya Maria, Tsymbarenko Dmitry
- Журнал: Crystal Growth and Design
- Год издания: 2024
- Издательство: American Chemical Society
- Местоположение издательства: United States
- DOI: 10.1021/acs.cgd.3c01419
- Аннотация: A two-dimensional layered coordination polymer [Ce2(H2O)2Prop6]∞ (Prop− = C2H5COO−) has been crystallized in the form of two polytypes (α and β). Their structural features have been studied by means of variable-temperature single-crystal (VT-SCXRD) and powder (VT-PXRD) X-ray diffraction along with pair distribution function analysis of total X-ray scattering data (PDF). As revealed from VT-SCXRD and PDF data, α and β polytypes possess a similar local structure of layers but differ in the arrangement of layers. Single crystals and powders of [Ce2(H2O)2Prop6]∞ exhibit highly anisotropic thermal expansion, which is packing-dependent and drastically differs for α and β polytypes. Unit cell parameters for α demonstrate a nonlinear temperature dependence with colossal positive (α3CTE = +899 MK−1) and negative (α1CTE = −427 MK−1) linear coefficients of thermal expansion (CTEs) in the 190−210 K range. The temperature dependence of unit cell parameters for β demonstrates no colossal CTEs in the 100−300 K range. Periodic DFT-D calculations have shown the weakening of interlayer interactions (cohesive energies for α and β are 149 and 144 mJ/m2 at 100 K, and 111 and 129 mJ/m2 at 300 K, respectively) and relaxation of stressed layers upon heating
- Добавил в систему: Кендин Михаил Павлович
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