neodymium-gallium | 12063-94-4

• 英文名称: neodymium-gallium
• 英文别名: Gallium--neodymium (1/1)；gallane;neodymium
• CAS: 12063-94-4
• 化学式: GaNd
• 分子量: 213.963
• InChiKey: YPWLQVGCXKJZRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.18
• 重原子数：
  2
• 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：

  neodymium-gallium 、 氢气 300.0 ℃ 、2.0 MPa 条件下， 生成
  参考文献：
  名称：

  Hydrogenation-Induced Structure and Property Changes in the Rare-Earth Metal Gallide NdGa: Evolution of a [GaH]^2– Polyanion Containing Peierls-like Ga–H Chains

  摘要：

  The hydride NdGaH1+x (x approximate to 0.66) and its deuterized analogue were obtained by sintering the Zintl phase NdGa with the CrB structure in a hydrogen atmosphere at pressures of 10-20 bar and temperatures near 300 degrees C. The system NdGa/NdGaH1+x exhibits reversible H storage capability. H uptake and release were investigated by kinetic absorption measurements and thermal desorption mass spectroscopy, which showed a maximum H concentration corresponding to "NdGaH2" (0.93 wt % H) and a two-step desorption process, respectively. The crystal structure of NdGaH1+x was characterized by neutron diffraction (P2(1)/m, a = 4.1103(7), b = 4.1662(7), c = 6.464(1) angstrom, beta = 108.61(1)degrees Z = 2). H incorporates in NdGa by occupying two distinct positions, H1 and H2. HI is coordinated in a tetrahedral fashion by Nd atoms. The H2 position displays flexible occupancy, and H2 atoms attain a trigonal bipyramidal coordination by centering a triangle of Nd atoms and bridging two Ga atoms. The phase stability and electronic structure of NdGaH1+x, were analyzed by first-principles DFT calculations. NdGaH1H2 (NdGaH2) may be expressed as Nd3+(H1(-)[GaH2](2-). The two-dimensional polyanion [GaH](2-) features linear -H-Ga-H-Ga- chains with alternating short (1.8 A) and long (2.4 angstrom) Ga-H distances, which resembles a Peierls distortion. H2 deficiency (x < 1) results in the fragmentation of chains. For x = 0.66 arrangements with five-atom moieties, Ga-H-Ga-H-Ga are energetically most favorable. From magnetic measurements, the Curie-Weiss constant and effective magnetic moment of NdGaH1.66 were obtained. The former indicates antiferromagnetic interactions, and the latter attains a value of similar to 3.6 mu(B), which is typical for compounds containing Nd3 ions.

  DOI：

  10.1021/acs.inorgchem.5b02485
• 作为产物：
  描述：

  三氢化钕 、 氢化镓 以 melt 为溶剂， 反应 336.0h， 生成 neodymium-gallium
  参考文献：
  名称：

  NdGa单晶的磁各向异性和大的低场旋转磁热效应

  摘要：

  摘要 研究了NdGa单晶的磁性、磁热效应(MCE)和旋转磁热效应(RMCE)。NdGa 单晶在 TC（居里温度）为 42 K 时沿 c 轴的磁场表现出大的磁各向异性和大的 MCE，最大磁熵变 (-ΔSMmax) 为 21.1 J/kg K（磁场变化为 0-7吨）。从易轴（c轴）到难轴（b轴）（ΔSR，cb）或NdGa单晶的旋转熵变在7T磁场下达到16.6 J/kg K。特别是ΔSR，cb的值在 2 T 的相对低磁场中高达 10.1 J/kg K。大 MCE 和 RMCE，特别是在低磁场下，表明 NdGa 单晶可能是实用磁制冷的有希望的候选者。

  DOI：

  10.1016/j.jallcom.2018.05.028

文献信息

• The Hydrogenation of the Zintl Phase NdGa Studied by in situ Neutron Diffraction
  作者：Henry Auer、Reji Nedumkandathil、Ulrich Häussermann、Holger Kohlmann

  DOI：10.1002/zaac.201800459

  日期：2019.2.15

  The hydrogenation of the Zintl phase NdGa was studied by in situ neutron powder diffraction. We find a compositional range of 0.1 < x < 0.8 in NdGaH1+x. Hydrogen atoms are located in two diff ...

  通过原位中子粉末衍射研究了Zintl相NdGa的氢化。我们发现 NdGaH1+x 的成分范围为 0.1 < x < 0.8。氢原子位于两个不同的...
• The isothermal section of the Nd–Fe–Ga ternary system at 773K
  作者：J.Q. Li、W.H. Zhang、Y.J. Yu、F.S. Liu、W.Q. Ao、J.L. Yan

  DOI：10.1016/j.jallcom.2009.07.154

  日期：2009.11

  The isothermal section of the Nd-Fe-Ga ternary system at 773 K was constructed using X-ray diffraction analysis. Ten binary compounds, Nd2Fe17, Nd5Fe17, Nd9Ga4, Nd5Ga3, NdGa, NdGa2, FeGa3, Fe3Ga4, alpha-Fe6Ga5 and alpha-Fe3Ga, and three ternary compounds, NdFe2Ga8, NdFe5Ga7 and Nd6Fe13Ga were existed in this isothermal section. The solid solutions Nd2Fe17.00-15.57Ga0-1.43 (Th2Zn17-type structure, space group R (3) over barm, NdFe5.46-4.65Ga6.(54-7.35) (ThMn12-type structure, space group 14/mmm) and Nd6Fe13.0-12.Ga-0(1.0-2.0) (La6Co11Ga3-type structure, space group 14/mcm) were formed by substitution of Ga for Fe in the compounds Nd2Fe17, NdFe5Ga7 and Nd6Fe13Ga at 773 K, respectively. The ternary compound NdFe2Ga8 is CaCo2Al8-type (space group Pbam) with a = 1.43742 (4), b = 1.24601 (4), c = 0.40479 (1)). The homogeneity range of NdGa2 is from 66.7 to 74.7 at.% Gain Nd-Ga side but the solid solubility of Fe in this compound is very small. The homogeneity ranges of Nd6Fe13Ga and NdFe5Ga7 are from 5.0 to 10.0 and from 50.3 to 56.5 at.% Ga, respectively. The maximum solid solubilities of Ga in Nd2Fe17 is 7.5. The homogeneity ranges for the other compounds are small. (C) 2009 Elsevier B.V. All rights reserved.
• Revisiting the hydrogenation behavior of NdGa and its hydride phases
  作者：Vitalii Shtender、Johan Cedervall、Gustav Ek、Claudia Zlotea、Mikael S. Andersson、Pascal Manuel、Martin Sahlberg、Ulrich Häussermann

  DOI：10.1107/s1600576724000554

  日期：2024.4.1

  NdGa hydride and deuteride phases were prepared from high-quality NdGa samples and their structures characterized by powder and single-crystal X-ray diffraction and neutron powder diffraction. NdGa with the orthorhombic CrB-type structure absorbs hydrogen at hydrogen pressures ≤ 1 bar until reaching the composition NdGaH(D)1.1, which maintains a CrB-type structure. At elevated hydrogen pressure additional hydrogen is absorbed and the maximum composition recovered under standard temperature and pressure conditions is NdGaH(D)1.6 with the Cmcm LaGaH1.66-type structure. This structure is a threefold superstructure with respect to the CrB-type structure. The hydrogen atoms are ordered and distributed on three fully occupied Wyckoff positions corresponding to tetrahedral (4c, 8g) and trigonal–bipyramidal (8g) voids in the parent structure. The threefold superstructure is maintained in the H-deficient phases NaGaH(D) x until 1.6 ≥ x ≥ 1.2. At lower H concentrations, coinciding with the composition of the hydride obtained from hydrogenation at atmospheric pressure, the unit cell of the CrB-type structure is resumed. This phase can also display H deficiency, NdGaH(D) y (1.1 ≥ y ≥ 0.9), with H(D) exclusively situated in partially empty tetrahedral voids. The phase boundary between the threefold superstructure (LaGaH1.66 type) and the onefold structure (NdGaH1.1 type) is estimated on the basis of phase–composition isotherms and neutron powder diffraction to be x = 1.15.