Intermediate valence behavior of the ternary cerium-nickel-phosphide Ce2Ni12P5

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-07-19 DOI:10.1016/j.elspec.2024.147471

Ivan Shcherba , Volodymyr Babizhetskyy , Victor N. Antonov , Henryk Noga , Olha Zhak , Lev Bekenov , Jürgen Köhler , Reinhard K. Kremer , Bogdan Kuzhel , Marcin Jasinski

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Abstract

The crystal structure of the ternary phosphide Ce₂Ni₁₂P₅ (La₂Ni₁₂P₅-type structure) has been determined from X-ray powder diffraction data: full profile refinement, monoclinic symmetry, space group P2₁/m, a = 10.7809(2) Å, b = 3.6869(1) Å, c = 13.1490(3) Å, β = 107.776(4)º, R_I = 0.068, R_P = 0.044, R_wP = 0.060. Ce₂Ni₁₂P₅ is a ferromagnet with a Curie temperature of 5.8(5) K. A significant deviation from the linearity of the temperature dependence of the electrical resistance for Ce₂Ni₁₂P₅ has been found. The low-temperature part of the electrical resistance indicates the presence of magnetic interactions in Ce₂Ni₁₂P₅. The influence of a magnetic field on the electrical resistance of Ce₂Ni₁₂P₅ has been studied. The X-ray absorption spectrum at the Ce L_III edge and X-ray emission spectra of Ni and P at the K and L_III edges have been studied experimentally and theoretically using DFT+U calculations. The calculations show good agreement with the experimental measurements. The effective valence of Ce in Ce₂Ni₁₂P₅ determined based on the Ce L_III absorption spectrum is ϑ_eff ∼ 3.05.

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三元铈镍磷化物 Ce2Ni12P5 的中间价行为

根据 X 射线粉末衍射数据确定了三元磷化物 Ce2Ni12P5（La2Ni12P5 型结构）的晶体结构：全剖面细化，单斜对称，空间群 P21/m，a = 10.7809(2) Å, b = 3.6869(1) Å, c = 13.1490(3) Å, β = 107.776(4)º, RI = 0.068, RP = 0.044, RwP = 0.060。Ce2Ni12P5 是一种铁磁体，居里温度为 5.8(5) K。电阻的低温部分表明 Ce2Ni12P5 中存在磁相互作用。研究了磁场对 Ce2Ni12P5 电阻的影响。利用 DFT+U 计算方法对 Ce LIII 边的 X 射线吸收光谱以及 K 和 LIII 边的 Ni 和 P 的 X 射线发射光谱进行了实验和理论研究。计算结果与实验测量结果吻合良好。根据Ce LIII吸收光谱确定的Ce2Ni12P5中Ce的有效价为ϑeff ∼ 3.05。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.