Abstract Reactions of zinc chloride with beryllium chloride in the molar ratios of 1:1 and 3:2 at T = 300°C in sealed ampoules lead to the formation of the two compounds Be1−xZnxCl2 (x = 0.563(2) and 0.489(3), respectively). Their composition and crystal structures were evidenced by single crystal X-ray structure analysis. Both compounds crystallize isotypic to β-BeCl2 in the tetragonal space group I41/acd, No. 142, tI96, with a = 10.7548(1), c = 19.4656(5) Å, V = 2251.50(7) Å3, Z = 32 at T = 100 K for the first and a = 10.7511(3), c = 19.2335(10) Å, V = 2223.1(2) Å3, Z = 32 at T = 100 K for the second compound. The positions of the Be atoms are mixed-occupied by Zn atoms. The compounds were additionally characterized by powder X-ray diffraction and infrared spectroscopy. Plots according to Vegard’s law allowed for extrapolation towards a neat ZnCl2 phase that would crystallize in the β-BeCl2 structure, which is the ZnI2 structure type. Quantum chemical calculations have confirmed that such a ZnCl2 modification would represent a true local minimum.

中文翻译：

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BeCl2/ZnCl2 系统的简要访问和 ZnCl2 新多晶型物的预测

摘要 在 T = 300°C 的密封安瓿中，氯化锌与氯化铍以 1:1 和 3:2 的摩尔比反应，导致形成两种化合物 Be1−xZnxCl2 (x = 0.563(2) 和 0.489( 3)，分别)。它们的组成和晶体结构由单晶 X 射线结构分析证实。两种化合物在四方空间群 I41/acd 中与 β-BeCl2 同型结晶，编号 142，tI96，a = 10.7548(1)，c = 19.4656(5) Å，V = 2251.50(7) Å3，Z = 32第一个化合物的 T = 100 K，第二个化合物的 a = 10.7511(3)，c = 19.2335(10) Å，V = 2223.1(2) Å3，Z = 32，T = 100 K。Be原子的位置被Zn原子混合占据。这些化合物还通过粉末 X 射线衍射和红外光谱进行了表征。根据 Vegard 定律绘制的图允许向纯 ZnCl2 相外推，该相将在 β-BeCl2 结构中结晶，这是 ZnI2 结构类型。量子化学计算已证实这种 ZnCl2 改性将代表真正的局部最小值。