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首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >The crystal structure of ZrCr2D approximate to 4 at 50 K <= T <= 200 K
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The crystal structure of ZrCr2D approximate to 4 at 50 K <= T <= 200 K

机译：ZrCr2D的晶体结构近似为4，50k <= t <= 200 k

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摘要

Many Laves phases take up considerable amounts of hydrogen to form metallic Laves phase hydrides. They frequently undergo phase transitions driven by ordering phenomena for the hydrogen atom distribution. The cubic Laves phase ZrCr2 takes up hydrogen to form a hydride with almost four hydrogen atoms per formula unit, which undergoes a phase transition to a monoclinic modification at a critical temperature T-c = 250.2 K. Its crystal structure was refined based on neutron powder diffraction data on the deuteride (ZrCr(2)D(3.8 )type [T = 1.6 K, C2/c]) at four temperatures in the range 50 K <= T <= 200 K. The monoclinic low-temperature modification features a strongly distorted square anti-prism ZrD8 and three CrD4 polyhedra with almost fully occupied deuterium sites in saddle-like, distorted tetrahedral and planar configurations. Zr-D distances are in the range 201.4(7) pm <= d(Zr-D) <= 208.5(8) pm and Cr-D distances in the range 172.9(7) pm <= d(Cr-D) <= 182.4(8) pm.
机译：许多Laves相吸收大量氢形成金属Laves相氢化物。它们经常经历由氢原子分布的有序现象驱动的相变。立方Laves相ZrCr2吸收氢形成氢化物，每个分子式单位几乎有四个氢原子，它在临界温度T-c=250.2 K下经历了向单斜变质的相变。根据氘化物（ZrCr（2）D（3.8）型[T=1.6 K，C2/c]）的中子粉末衍射数据，在50 K<=T<=200 K的四个温度范围内对其晶体结构进行了细化。单斜低温变质具有强烈畸变的方形反棱镜ZrD8和三个CrD4多面体，几乎完全占据氘位，呈马鞍形、扭曲的四面体和平面构型。Zr-D距离在201.4（7）pm<=D（Zr-D）<=208.5（8）pm范围内，Cr-D距离在172.9（7）pm<=D（Cr-D）<=182.4（8）pm范围内。

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