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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Reinvestigation of Crystal Structure and Non-Stoichiometry in Copper Hydride, CuH1-x (0 <= x <= 0.26)
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Reinvestigation of Crystal Structure and Non-Stoichiometry in Copper Hydride, CuH1-x (0 <= x <= 0.26)

机译：氢化铜CuH1-x（0 <= x <= 0.26）中晶体结构和非化学计量的重新研究

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摘要

Copper hydride and deuteride were reinvestigated by X-ray and neutron powder diffraction, revealing a pronounced phase width with respect to the hydrogen (deuterium) content. Synthesis from aqueous copper(II) sulfate with hypophosphoric acid solutions yields samples with a broad distribution of compositions and variations of up to 6.5% in unit cell volume. The result is a metrical distortion with (hkl) dependent asymmetry and broadening of powder diffraction reflections. Patterns of such samples were described using a model with five copper hydride (deuteride) phases with different lattice parameters. A method for developing and refining reasonable multiphase models despite high correlation of parameters is described. Simultaneous refinement on X-ray and neutron powder diffraction on a deuteride sample suggests a statistical occupation of deuterium on less than half of the tetrahedral voids of a hexagonal close packing of copper atoms [P6(3)/mmc, a = 2.9024(5)angstrom, c = 4.632(2)angstrom, Cu in 2c, D in 4f with z = 0.6497(8), deuterium occupation 0.368(6)]. The reaction of aqueous copper(II) chloride with sodium boronate solutions yields copper hydride with a stoichiometric composition [P6(3)/mmc, a = 2.8777(3)angstrom, c = 4.570(1)angstrom, Cu in 2c, H in 4f with z = 0.640(1), hydrogen occupation 1/2]. The structures are isotypic to ScD0.33 and reveal a surprising analogy to lanthanide hydrides.
机译：通过X射线和中子粉末衍射对氢化铜和氘化铜进行了重新研究，结果显示出相对于氢（氘）含量而言明显的相宽。用次磷酸溶液从硫酸铜（II）水溶液中合成可得到组成分布广泛且单位细胞体积变化高达6.5％的样品。结果是具有（hkl）相关不对称性的度量失真，并且粉末衍射反射变宽。使用具有五个具有不同晶格参数的氢化铜（氘代）相的模型描述了此类样品的模式。描述了一种尽管参数高度相关但仍可开发和完善合理的多相模型的方法。对氘代样品的X射线和中子粉末衍射的同时细化表明，在铜原子六方紧密堆积的四面体空隙的不到一半上，氘的统计占有率[P6（3）/ mmc，a = 2.9024（5）埃，c = 4.632（2）埃，Cu在2c中，D在4f中，z = 0.6497（8），氘占0.368（6）]。氯化铜（II）水溶液与硼酸钠溶液的反应生成化学计量组成为[P6（3）/ mmc，a = 2.8777（3）埃，c = 4.570（1）埃，Cu在2c中，H在H中的氢化铜。 4f，z = 0.640（1），氢占据1/2]。该结构与ScD0.33是同型的，并显示出与镧系元素氢化物令人惊讶的类比。

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