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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A significant deviation from the linearity of the temperature dependence of the electrical resistance for Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been found. The low-temperature part of the electrical resistance indicates the presence of magnetic interactions in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub>. The influence of a magnetic field on the electrical resistance of Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been studied. The X-ray absorption spectrum at the Ce L<sub>III</sub> edge and X-ray emission spectra of Ni and P at the K and L<sub>III</sub> edges have been studied experimentally and theoretically using DFT+<em>U</em> calculations. The calculations show good agreement with the experimental measurements. The effective valence of Ce in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> determined based on the Ce L<sub>III</sub> absorption spectrum is <em>ϑ</em><sub>eff</sub> ∼ 3.05.</p></div>","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Intermediate valence behavior of the ternary cerium-nickel-phosphide Ce2Ni12P5\",\"authors\":\"Ivan Shcherba , Volodymyr Babizhetskyy , Victor N. Antonov , Henryk Noga , Olha Zhak , Lev Bekenov , Jürgen Köhler , Reinhard K. Kremer , Bogdan Kuzhel , Marcin Jasinski\",\"doi\":\"10.1016/j.elspec.2024.147471\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The crystal structure of the ternary phosphide Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> (La<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub>-type structure) has been determined from X-ray powder diffraction data: full profile refinement, monoclinic symmetry, space group <em>P</em>2<sub>1</sub>/<em>m</em>, <em>a</em> = 10.7809(2) Å, <em>b</em> = 3.6869(1) Å, <em>c</em> = 13.1490(3) Å, <em>β</em> = 107.776(4)º, <em>R</em><sub>I</sub> = 0.068, <em>R</em><sub>P</sub> = 0.044, <em>R</em><sub>wP</sub> = 0.060. Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> 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 Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been found. The low-temperature part of the electrical resistance indicates the presence of magnetic interactions in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub>. The influence of a magnetic field on the electrical resistance of Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been studied. The X-ray absorption spectrum at the Ce L<sub>III</sub> edge and X-ray emission spectra of Ni and P at the K and L<sub>III</sub> edges have been studied experimentally and theoretically using DFT+<em>U</em> calculations. The calculations show good agreement with the experimental measurements. 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引用次数: 0
摘要
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。
Intermediate valence behavior of the ternary cerium-nickel-phosphide Ce2Ni12P5
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, RI = 0.068, RP = 0.044, RwP = 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 LIII edge and X-ray emission spectra of Ni and P at the K and LIII 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 LIII absorption spectrum is ϑeff ∼ 3.05.
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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.
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