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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Structural study of metal-hydrogen interactions in cubic PrH_(2+x) and rare-earth analogues
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Structural study of metal-hydrogen interactions in cubic PrH_(2+x) and rare-earth analogues

机译：立方PrH_（2 + x）与稀土类似物中金属与氢相互作用的结构研究

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Neutron diffraction data on cubic PrD_(2.92) show that the deuterium atoms in the octahedral interstices are displaced by 0.31 A from the centre towards the faces. This leads to a considerable shortening of the Pr-D bonds (2.57 A as compared to 2.74 A for the centre position and thus to a gain of energy. A comparison with other cubic RD_(2+x)) structures (R=La, Ce, Nd) shows that the displacements and the shortening of the R-D bonds decrease as the atomic size of R decreases, whereas the shortest contact distances between the deuterium atoms in octahedral and tetrahedral interstices remain nearly constant (~-2.1 A). These finding suggest that as one goes from light to heavy R elements (or from low to high hydrogen contents) the energy gain due to R-H bond shortening (or the addition of new R-H bonds) is increasingly offset by the energy loss due to repulsive H-H interactions. This trend is consistent with the decreased homogeneity range of the cubic RH_(2+x) phase and the appearance of the trigonal RH_3 phase in R-H systems containing heavy R elements.
机译：立方PrD_（2.92）上的中子衍射数据表明，八面体间隙中的氘原子从中心向表面偏移0.31A。这导致Pr-D键​​的中心位置大大缩短（2.57 A，而中心位置为2.74 A，从而获得能量。与其他立方RD_（2 + x）的比较）（R = La， Ce，Nd）表明，随着R原子尺寸的减小，RD键的位移和缩短减小，而八面体和四面体间隙中氘原子之间的最短接触距离几乎保持恒定（〜-2.1 A）。这些发现表明，随着人们从轻到重的R元素（或从低到高的氢含量），由于RH键缩短（或添加新的RH键）而产生的能量增益越来越被排斥性HH引起的能量损失所抵消。互动。该趋势与含有大量R元素的R-H系统中立方RH_（2 + x）相的均一性范围减小和三角RH_3相的出现是一致的。

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