{"title":"关于 Pb[Zr0.54Ti0.46]O3 中正方和四方 Cu2+ 中心的 EPR g 因子和局部结构的研究。","authors":"Xiaohua Huang, Meiyun Zhang, Fangfang Guo, Houdao Cai, Xilin Zhou, Cuidi Feng","doi":"10.1002/mrc.5472","DOIUrl":null,"url":null,"abstract":"<p>The defect models of the orthorhombical and tetragonal Cu<sup>2+</sup> centers in Pb[Zr<sub>0.54</sub>Ti<sub>0.46</sub>]O<sub>3</sub> are attributed to Cu<sup>2+</sup> ions occupying the sixfold coordinated octahedral Ti<sup>4+</sup> site with and without charge compensation, respectively. The electron paramagnetic resonance (EPR) <i>g</i> factors <i>g</i><sub><i>i</i></sub> (<i>i</i> = <i>x</i>, <i>y</i>, <i>z</i>) of the Cu<sup>2+</sup> centers in Pb[Zr<sub>0.54</sub>Ti<sub>0.46</sub>]O<sub>3</sub> are theoretically studied by using the perturbation formulas of a 3d<sup>9</sup> ion under orthorhombically and tetragonally elongated octahedra. Based on the calculation, the impurity off-center displacements are about 0.253 and 0.162 Å for the orthorhombical and tetragonal Cu<sup>2+</sup> centers, respectively. Meanwhile, the planar Cu<sup>2+</sup>–O<sup>2−</sup> bonds are found to experience the relative variation Δ<i>R</i> (≈0.102 Å) along the <i>a</i>- and <i>b</i>-axes for the orthorhombical Cu<sup>2+</sup> center due to the Jahn–Teller (JT) effect. The theoretical EPR <i>g</i> factors based on the above local structures agree well with the observed values.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigations on the EPR g factors and local structures for the orthorhombic and tetragonal Cu2+ centers in Pb[Zr0.54Ti0.46]O3\",\"authors\":\"Xiaohua Huang, Meiyun Zhang, Fangfang Guo, Houdao Cai, Xilin Zhou, Cuidi Feng\",\"doi\":\"10.1002/mrc.5472\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The defect models of the orthorhombical and tetragonal Cu<sup>2+</sup> centers in Pb[Zr<sub>0.54</sub>Ti<sub>0.46</sub>]O<sub>3</sub> are attributed to Cu<sup>2+</sup> ions occupying the sixfold coordinated octahedral Ti<sup>4+</sup> site with and without charge compensation, respectively. The electron paramagnetic resonance (EPR) <i>g</i> factors <i>g</i><sub><i>i</i></sub> (<i>i</i> = <i>x</i>, <i>y</i>, <i>z</i>) of the Cu<sup>2+</sup> centers in Pb[Zr<sub>0.54</sub>Ti<sub>0.46</sub>]O<sub>3</sub> are theoretically studied by using the perturbation formulas of a 3d<sup>9</sup> ion under orthorhombically and tetragonally elongated octahedra. Based on the calculation, the impurity off-center displacements are about 0.253 and 0.162 Å for the orthorhombical and tetragonal Cu<sup>2+</sup> centers, respectively. Meanwhile, the planar Cu<sup>2+</sup>–O<sup>2−</sup> bonds are found to experience the relative variation Δ<i>R</i> (≈0.102 Å) along the <i>a</i>- and <i>b</i>-axes for the orthorhombical Cu<sup>2+</sup> center due to the Jahn–Teller (JT) effect. The theoretical EPR <i>g</i> factors based on the above local structures agree well with the observed values.</p>\",\"PeriodicalId\":18142,\"journal\":{\"name\":\"Magnetic Resonance in Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Magnetic Resonance in Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5472\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Magnetic Resonance in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5472","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Investigations on the EPR g factors and local structures for the orthorhombic and tetragonal Cu2+ centers in Pb[Zr0.54Ti0.46]O3
The defect models of the orthorhombical and tetragonal Cu2+ centers in Pb[Zr0.54Ti0.46]O3 are attributed to Cu2+ ions occupying the sixfold coordinated octahedral Ti4+ site with and without charge compensation, respectively. The electron paramagnetic resonance (EPR) g factors gi (i = x, y, z) of the Cu2+ centers in Pb[Zr0.54Ti0.46]O3 are theoretically studied by using the perturbation formulas of a 3d9 ion under orthorhombically and tetragonally elongated octahedra. Based on the calculation, the impurity off-center displacements are about 0.253 and 0.162 Å for the orthorhombical and tetragonal Cu2+ centers, respectively. Meanwhile, the planar Cu2+–O2− bonds are found to experience the relative variation ΔR (≈0.102 Å) along the a- and b-axes for the orthorhombical Cu2+ center due to the Jahn–Teller (JT) effect. The theoretical EPR g factors based on the above local structures agree well with the observed values.
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