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High-pressure and environment effects in selenourea and its labile crystal field around molecules
Acta Crystallographica Section B ( IF 2.684 ) Pub Date : 2021-05-27 , DOI: 10.1107/s205252062100398x
Kinga Roszak , Andrzej Katrusiak

Ambient-pressure trigonal phase α of selenourea SeC(NH2)2 is noncentrosymmetric, with high Z′ = 9. Under high pressure it undergoes several intriguing transformations, depending on the pressure-transmitting medium and the compression or recrystallization process. In glycerine or oil, α-SeC(NH2)2 transforms into phase β at 0.21 GPa; however in water, phase α initially increases its volume and can be compressed to 0.30 GPa due to the formation of α-SeC(NH2)2·xH2O. The single crystals of α-SeC(NH2)2 and of its partial hydrate α-SeC(NH2)2·xH2O are shattered by pressure-induced transitions. Single crystals of phase β-SeC(NH2)2 were in situ grown in a diamond-anvil cell and studied by X-ray diffraction. The monoclinic phase β is centrosymmetric, with Z′ = 2. It is stable to 3.20 GPa at least, but it cannot be recovered at ambient conditions due to strongly strained NH…Se hydrogen bonds. No hydrogen-bonding motifs present in the urea structures have been found in selenourea phases α and β.

中文翻译:

硒脲中的高压和环境效应及其分子周围的不稳定晶体场

硒脲 SeC(NH 2 ) 2 的环境压力三角相 α 是非中心对称的,具有高Z ' = 9。在高压下,它经历了几个有趣的转变,这取决于压力传输介质和压缩或再结晶过程。在甘油或油中,α-SeC(NH 2 ) 2在 0.21 GPa 时转化为相 β;然而,在水中,α相最初会增加其体积,并且由于形成 α-SeC(NH 2 ) 2 · x H 2 O ,可以压缩到 0.30 GPa。α -SeC(NH 2 ) 2和其部分水合物 α-SeC(NH 2) 2 · x H 2 O 被压力引起的转变击碎。相位β-SEC(NH单晶22分别为在原位生长在金刚石砧细胞,并通过X射线衍射分析。单斜相 β 是中心对称的,Z ′ = 2。它至少在 3.20 GPa 下是稳定的,但由于强应变的 NH…Se 氢键,它无法在环境条件下恢复。在硒脲相 α 和 β 中没有发现尿素结构中存在的氢键基序。
更新日期:2021-06-07
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