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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 >Zr_4Al_3D_(2.68) and Zr_3Al_2D_(2.26): new Zr-containing intermetallic hydrides with ordered hydrogen sublattice
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Zr_4Al_3D_(2.68) and Zr_3Al_2D_(2.26): new Zr-containing intermetallic hydrides with ordered hydrogen sublattice

机译：Zr_4Al_3D_（2.68）和Zr_3Al_2D_（2.26）：新型含Zr的金属间氢化物，氢有序的晶格

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摘要

Two hydrogenated intermetallics with the highest Al/Zr ratio among the hydrogen-absorbing Zr-Al compounds, Zr_4Al_3 and Zr_3Al_2, have been studied by synchrotron X-ray, powder neutron diffraction and thermal desorption spectroscopy. Initial intermetallic compounds are quite different with respect to Al-Al interactions and contain plain Kagome Al nets (Zr_4Al_3) or Al-Al pairs (Zr_3Al_2). In hexagonal Zr_4Al_3D_(2.68) (space group (s.g.) P6_322; a = 11.0017(4); c = 11.1694(5) A) a 2a X 2a X 2c superstructure is formed as a result of deuterium ordering in half of the available Zr_4 tetrahedra. These tetrahedra share common corners and edges and form layers separated by 6363 Al-nets. In tetragonal Zr_3Al_2D_(2.26) (s.g. P4_2/mnm; a = 7.5970(3); c = 7.2613(3) A) in addition to the completely filled Zr_4 tetrahedra hydrogen partially occupies Zr_3 triangular sites. Thermal stability of the studied deuterides and Zr-D bonding characteristics can be related to the size of the occupied Zr_4 tetrahedra. Higher thermal stability of Zr_3Al_2D_(2.26) agrees well with the existence of large Zr_4 sites and contrasts to the behavior of Zr_4Al_3D_(2.68) containing 'contracted' Zr_4 tetrahedra and having weaker Zr-D bonds.
机译：通过同步加速器X射线，粉末中子衍射和热脱附光谱研究了吸氢Zr-Al化合物中两种具有最高Al / Zr比的氢化金属间化合物：Zr_4Al_3和Zr_3Al_2。初始金属间化合物在Al-Al相互作用方面有很大不同，并且包含纯Kagome Al网（Zr_4Al_3）或Al-Al对（Zr_3Al_2）。在六角形Zr_4Al_3D_（2.68）（空间组（sg）P6_322; a = 11.0017（4）; c = 11.1694（5）A）中，由于氘的排序形成了2a X 2a X 2c的上层结构，而氘的数量是可用Zr_4的一半四面体。这些四面体共享公共的角和边缘，并形成由6363 Al-net分隔的层。在四角形Zr_3Al_2D_（2.26）（例如P4_2 / mnm; a = 7.5970（3）; c = 7.2613（3）A）中，除了完全填充的Zr_4四面体氢部分占据Zr_3三角形位点。所研究的氘化物的热稳定性和Zr-D键合特性可能与所占据的Zr_4四面体的大小有关。 Zr_3Al_2D_（2.26）的较高热稳定性与大Zr_4位点的存在非常吻合，并且与Zr_4Al_3D_（2.68）包含“缩合” Zr_4四面体且Zr-D键较弱的行为相反。

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