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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Crystal structure of novel compounds in the systems Zr-Cu-Al, Mo-Pd-Al and partial phase equilibria in the Mo-Pd-Al system
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Crystal structure of novel compounds in the systems Zr-Cu-Al, Mo-Pd-Al and partial phase equilibria in the Mo-Pd-Al system

机译：Zr-Cu-Al，Mo-Pd-Al系统中新化合物的晶体结构和Mo-Pd-Al系统中的部分相平衡

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摘要

The crystal structures of three Al-rich compounds have been solved from X-ray single crystal diffractometry: τ _1-MoPd _(2-x)Al _(8+x) (x = 0.067); τ _7-Zr(Cu _(1-x)Al _x) _(12) (x = 0.514) and τ _9-ZrCu _(1-x)Al _4 (x = 0.144). τ _1-MoPd _(2-x)Al _(8+x) adopts a unique structure type (space group Pbcm; lattice parameters a = 0.78153(2), b = 1.02643(3) and c = 0.86098(2) nm), which can be conceived as a superstructure of the Mo(Cu _xAl _(1-x)) _6Al _4 type. Whereas Mo-atoms occupy the 4d site, Pd(2) occupies the 4c site, Al and Pd(1) atoms randomly share the 4d position and the rest of the positions are fully occupied by Al. A B?rnighausen tree documents the crystallographic group-subgroup relation between the structure types of Mo(Cu _xAl _(1-x)) _6Al _4 and τ _1. τ _7-Zr(Cu _(1-x)Al _x) _(12) (x = 0.514) has been confirmed to crystallize with the ThMn _(12) type (space group I4/mmm; lattice parameters a = 0.85243(2) and c = 0.50862(3) nm). In total, 4 crystallographic sites were defined, out of which, Zr occupies site 2a, the 8f site is fully occupied by Cu, the 8i site is entirely occupied by Al, but the 8j site turned out to comprise a random mixture of Cu and Al atoms. The compound τ _9-ZrCu _(1-x)Al _4 (x = 0.144) crystallizes in a unique structure type (space group P4mm; lattice parameters a = 0.40275(3) and c = 1.17688(4) nm) which exhibits full atom order but a vacancy (14.4%) on the 2c site, shared with Cu atoms. τ _9-ZrCu _(1-x)Al _4 is a superstructure of Cu with an arrangement of three unit cells of Cu in the direction of the c-axis. A B?rnighausen tree documents this relationship. The ZrCu _(1-x)Al _4 type (n = 3) is part of a series of structures which follow this building principle: Cu (n = 1), TiAl _3 (n = 2), τ _5-TiNi _(2-x)Al _5 (n = 4), HfGa _2 (n = 6) and Cu _3Pd (n = 7). A partial isothermal section for the Al-rich part of the Mo-Pd-Al system at 860°C has been established with two ternary compounds τ _1-MoPd _(2-x)Al _(8+x) and τ _2 (unknown structure). The Vickers hardness (H _v) for τ _1 was found to be 842 ± 40 MPa.
机译：X射线单晶衍射已解决了三种富铝化合物的晶体结构：τ_1-MoPd _（2-x）Al _（8 + x）（x = 0.067）; τ_7-Zr（Cu _（1-x）Al _x）_（12）（x = 0.514）和τ_9-ZrCu _（1-x）Al _4（x = 0.144）。 τ_1-MoPd _（2-x）Al _（8 + x）采用独特的结构类型（空间群Pbcm;晶格参数a = 0.78153（2），b = 1.02643（3）和c = 0.86098（2）nm ），可以认为是Mo（Cu _xAl _（1-x））_6Al _4类型的上层结构。 Mo原子占据4d位置，Pd（2）占据4c位置，Al和Pd（1）原子随机共享4d位置，其余位置完全被Al占据。 B？rnighausen树记录了Mo（Cu _xAl _（1-x））_6Al _4和τ_1的结构类型之间的晶体族-子组关系。已经确认τ_7-Zr（Cu _（1-x）Al _x）_（12）（x = 0.514）以ThMn _（12）型结晶（空间群I4 / mmm;晶格参数a = 0.85243（ 2）和c = 0.50862（3）nm）。总共定义了4个晶体学位点，其中Zr占位点2a，8f位点被Cu完全占据，8i位点被Al完全占据，但8j位点却包含Cu和C的随机混合物。铝原子。化合物τ_9-ZrCu _（1-x）Al _4（x = 0.144）以独特的结构类型（空间群P4 / nmm;晶格参数a = 0.40275（3）和c = 1.17688（4）nm）结晶。表现出完整的原子序，但在2c位点上有一个空位（14.4％），与Cu原子共享。 τ_9 -ZrCu _（1-x）Al _4是Cu的上部结构，在c轴方向上排列有三个单位的Cu单元。 B？rnighausen树记录了这种关系。 ZrCu _（1-x）Al _4型（n = 3）是遵循此构造原理的一系列结构的一部分：Cu（n = 1），TiAl _3（n = 2），τ_5-TiNi _（ 2-x）Al _5（n = 4），HfGa _2（n = 6）和Cu _3Pd（n = 7）。已经建立了两个三元化合物τ_1-MoPd _（2-x）Al _（8 + x）和τ_2（结构未知）。 τ_1的维氏硬度（H _v）为842±40 MPa。

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