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Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature
CrystEngComm ( IF 2.6 ) Pub Date : 2021-09-01 , DOI: 10.1039/d1ce00902h
Gennady V. Shilov 1 , Elena I. Zhilyaeva 1 , Sergey M. Aldoshin 1 , Alexandra M. Flakina 1 , Rustem B. Lyubovskii 1 , Sergei I. Pesotskii 1 , Rimma N. Lyubovskaya 1
Affiliation  

Electrical resistivity measurements of a dual layered organic conductor (ET)4ZnBr4(1,2-C6H4Cl2) above room temperature show abrupt changes in resistivity at 320 K. Single-crystal X-ray diffraction studies in the 100–350 K range show polymorphic transformation at Tp ∼320 K, indicating that the crystals belong to the tetragonal system (high-temperature phase, HT-phase) above Tp and to the triclinic system (low-temperature phase, LT-phase) below Tp with abrupt phase transition from the HT-phase to the LT-phase. During the sequential heating of the crystal, anharmonic effects are detected in the 260–315 K range: i) an increase in growth of rate of parameter a and rate of the mean-square atomic displacements of the [ZnBr4]2− anions; ii) an increase in the amplitudes of thermal vibrations of ET and solvent molecules. The structure near the phase transition at 315 K reveals splitting of the positions of ethylene groups of ET, demonstrating for the first time that for the (ET)4MBr4(1,2-C6H4Cl2) family disordering of the ET occurs in the LT-phase when approaching Tp. The final rearrangement of the structure from the triclinic LT-phase to the tetragonal HT-phase occurs above 315 K.

中文翻译:

双层分子导体 (ET)4ZnBr4(C6H4Cl2) 晶体结构随温度的演变

室温以上的双层有机导体 (ET) 4 ZnBr 4 (1,2-C 6 H 4 Cl 2 ) 的电阻率测量结果显示,在 320 K 时电阻率突然变化。 100 中的单晶 X 射线衍射研究-350 K范围示出了在多晶型转变Ť p ~320 K,这表明晶体属于正方晶系(高温相,HT-相)以上Ť p和三斜晶系(低温相,LT-相)下面Ť p从 HT 相到 LT 相的突然相变。在晶体的连续加热过程中,在 260-315 K 范围内检测到非谐效应:i) 参数a 的增长速率和 [ZnBr 4 ] 2-阴离子的均方原子位移速率的增加;ii) ET 和溶剂分子的热振动幅度增加。315 K 相变附近的结构揭示了 ET 的亚乙基位置的分裂,首次证明了 (ET) 4 MBr 4 (1,2-C 6 H 4 Cl 2 ) 家族无序当接近T时,ET 发生在 LT 相p。结构从三斜 LT 相到四方 HT 相的最终重排发生在 315 K 以上。
更新日期:2021-09-08
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