Iron;zirconium | 12160-12-2

• 分子结构分类: 无机化合物 - 均相金属化合物 - 均相过渡金属化合物
• 英文名称: Iron;zirconium
• CAS: 12160-12-2
• 化学式: FeZr₂
• 分子量: 238.295
• InChiKey: HZGFMPXURINDAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.01
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  Iron;zirconium 、 氘 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  An in situ neutron diffraction study of the thermal disproportionation of the Zr2FeD5 system

  摘要：

  The Zr2FeD5 system has been annealed to 680 degrees C under ultra high vacuum, and studied in situ by neutron diffraction. The system disproportionates through three distinct regions in temperature. Initially, the tetragonal Zr2FeD5 (P4/ncc) is retained up to 330 degrees C, while steadily depleted of D. From 330 degrees C to 530 degrees C, a complex multi-phase disproportionation occurs, with the production of cubic ZrD2, tetragonal ZrD2, tetragonal Zr2FeD5 (I4/mcm), and growth of the intermetallic ZrFe2. At the beginning of the 330-530 degrees C period, the total atom count from quantitative phase analysis (QPA) indicates the formation of amorphous (a-) Zr56Fe44. By 530 degrees C, QPA and peak breadth analysis indicate that ca. 2/3rd of the sample is consumed as very small nanocrystals (< 150 angstrom coherence length) of strained ZrD2. From 530 degrees C to 680 degrees C, the cubic ZrD2 is almost entirely consumed and depleted of D to form the final mixture of the intermetallic phases Zr3Fe and ZrFe2. QPA of the final intermetallic mixture yields a Zr:Fe ratio greater than that observed in either the arc melted alloy or the initial Zr2FeD5 deuteride, indicating that a ca. Zr71Fe29 amorphous component was present in the initial arc melted alloy. According to the total atom count by QPA, crystallisation of the Fe richer amorphous Zr56Fe44 phase formed at 330 degrees C begins at ca. 530 degrees C, and later by 680 degrees C, all amorphous phases have completely crystallised to yield a 70.77:26.75:2.47 mol.% mixture of Zr3Fe: ZrFe2: ZrD2-x. (C)2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.jallcom.2011.02.129
• 作为产物：
  描述：

  以 neat (no solvent) 为溶剂， 生成 Iron;zirconium
  参考文献：
  名称：

  Kolb-Telieps, Angelika, Zeitschrift für Physikalische Chemie, 1988, vol. 157, p. 389 - 394

  摘要：

  DOI：

文献信息

• Neutron diffraction studies of Zr-containing intermetallic hydrides with ordered hydrogen sublattice. I. Crystal structure of Zr2FeD5
  作者：V.A. Yartys、H.F jellvåg、B.C. Hauback、A.B. Riabov

  DOI：10.1016/s0925-8388(98)00593-3

  日期：1998.6

  powder X-ray and neutron diffraction. The tetragonal crystal structure of the saturated (1 bar D 2 ) Zr 2 FeD 5 deuteride (space group P4/ncc (No.130); 298 K: a =6.93566(8), c =5.62061(8) A; 4.2 K: a =6.92112(7), c =5.62045(7) A) has a completely ordered hydrogen sublattice both at 4.2 and 298 K. All interatomic D–D distances exceed 2.08 A. The crystal structure was determined by Rietveld analysis of high

  摘要 采用热解吸光谱、粉末X射线和中子衍射研究了具有CuAl 2 型结构的金属间化合物Zr 2 Fe的氘化。饱和 (1 bar D 2 ) Zr 2 FeD 5 氘化物的四方晶体结构（空间群 P4/ncc (No.130); 298 K: a =6.93566(8), c =5.62061(8) A; 4.2 K : a =6.92112(7), c =5.62045(7) A) 在 4.2 和 298 K 处都有完全有序的氢亚晶格。所有原子间 D-D 距离都超过 2.08 A。晶体结构由高分辨率 Rietveld 分析确定粉末中子衍射数据。改进中包括少量三（四）个杂质相的存在。D-亚晶格由ZrD 8 的扭曲四方反棱镜构成，可以用沿[001]变化的层来描述。氘原子占据两种四面体Zr 4 和Zr 3 Fe间隙。原子间键距在以下范围内：Zr–D 2.055–2.136 A (298 K)、2.052–2
• The 57Fe Mössbauer isomer shift in intermetallic compounds of iron
  作者：A.M. Van der Kraan、K.H.J. Buschow

  DOI：10.1016/0378-4363(86)90492-4

  日期：1986.3
• Hydrogen-induced disproportionation of Zr2M (M=Fe, Co, Ni) and reproportionation
  作者：Masanori Hara、Ryo Hayakawa、Yoshinobu Kaneko、Kuniaki Watanabe

  DOI：10.1016/s0925-8388(02)01169-6

  日期：2003.3

  Hydrogen induced disproportionation and reproportionation for Zr2Fe, Zr2Co and Zr2Ni were studied by means of volumetric measurements of hydrogen absorption and desorption, and X-ray diffraction analyses of the product phases. These alloys formed respective hydrides of Zr2MH5 (M=Fe, Co and Ni) type at room temperature only under conditions of very slow hydrogen absorption, otherwise the alloys disproportionated. Heating Zr2MH5 to 1073 K gave Zr2Ni and Zr2Co through decomposition, disproportionation and reproportionation. On the other hand, heating Zr2FeH5 to 1073 K yielded ZrFe2 and Zr3Fe. At the elevated temperature of 773 K, each alloy disproportionated very fast, within several tens of seconds, to ZrH2 and Zr-deficient alloys such as ZrCo, ZrNi and ZrFe2 for Zr2Co, Zr2Ni and Zr2Fe, respectively. ZrCo and ZrNi further disproportionated to ZrCo2 and Zr7Ni10 at this temperature, but the rates were very slow. These observations showed that the stability to hydrogen induced disproportionation is in the order of Zr2Ni>Zr2Co>Zr2Fe. This order is also valid for the ease of reproportionation, although the behavior of Zr2Fe was completely different from the others. (C) 2002 Elsevier Science B.V. All rights reserved.
• Electronic transport properties in amorphous and crystalline<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">FeZr</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>examined via the density of states
  作者：M. Dikeakos、Z. Altounian、M. Fradkin

  DOI：10.1103/physrevb.70.024209

  日期：——

  An extensive study of FeZr2 was undertaken in order to gain insight into the amorphous structure of the glass and the metastable "big-cube" structure of the intermediate crystallization product. Examination of the temperature dependence of the resistivity (rho) revealed a large rho and negative temperature coefficient of rho (alpha(rho)) for the glass, which is not unexpected. However, an even larger rho and negative alpha(rho) observed for the cF96 big cube is quite unexpected for the crystalline structure in this temperature range. Through tight-binding-linear muffin tin orbital-atomic spheres approximation density of states calculations, it is shown that s-d scattering is the reason for the high rho and negative alpha(rho) in the big cube, and therefore, s-d scattering accounts for the high rho and negative alpha(rho) in transition-metal-transition-metal glasses.
• Preparation of amorphous Fe-Zr alloys by mechanical alloying and melt spinning methods
  作者：G. Ennas、M. Magini、F. Padella、P. Susini、G. Boffitto、G. Licheri

  DOI：10.1007/bf01139017

  日期：1989.9