L.-L. Li

University of Electronic Science and Technology of China

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Suli Wu

Dalian University

W.-K. Dong

Southern University of Science and Technology

Pei Xu

Xiangtan University

S.-X. Zhang

University of Electronic Science and Technology of China

Y.-J. Li

China Institute of Atomic Energy

Tianli Feng

Shandong University

H.-M. Zhang

University of Electronic Science and Technology of China

Z.-H. Zhang

University of Electronic Science and Technology of China

W.-D. Li

Xiaolong Xu

Xinjiang Agricultural University

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University of Electronic Science and Technology of China

Chinese Academy of Sciences

Lanzhou Jiaotong University

China Institute of Atomic Energy

Dalian University

Dalian University of Technology

Xi'an University of Technology

Instituto de Astrofísica de Andalucía

Consejo Superior de Investigaciones Científicas

Heilongjiang University of Chinese Medicine

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CCDC 2052634: Experimental Crystal Structure Determination

The Cambridge Structural Database (2021)

Kefeng Xie L.-L. Li W.-D. Li Xiaolong Xu W.-K. Dong

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc26wy02

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CCDC 2031401: Experimental Crystal Structure Determination

The Cambridge Structural Database (2021)

Tianli Feng L.-L. Li Y.-J. Li W.-K. Dong

10.5517/ccdc.csd.cc265v2b

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Studies on the local structures and spin Hamiltonian parameters for the rhombic Nb⁴⁺centers in MO₂(M = Sn, Ti and Ge) crystals

The European Physical Journal Applied Physics (2011)

Z.-H. Zhang Suli Wu Pei Xu L.-L. Li S.-X. Zhang

The local structures and the spin Hamiltonian parameters for the substitutional Nb4+ centers in MO2 (M = Sn, Ti and Ge) crystals are theoretically studied using the perturbation formulas of these parameters for a 4d1 ion in a rhombically compressed octahedron. The above Nb4+ centers are found to experience the Jahn-Teller distortions, characteristic of the relative axial compressions (~ 0.01–0.02 Å) and the non-axial (planar) angular increases (~ 3°). As a result, the ligand octahedra are transformed from original elongation on host tetravalent cation sites to compression in the impurity centers, with additional non-axial distortions smaller than those in the hosts. The influences of the Jahn-Teller distortions and the ligand orbital contributions are also analyzed.

Hamiltonian (control theory)

10.1051/epjap/2010100161

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Investigations of the EPR parameters and local structures for the substitutional Cu²⁺centers in the tungstates

The European Physical Journal Applied Physics (2010)

H.-M. Zhang Suli Wu Pei Xu L.-L. Li S.-X. Zhang

The high order perturbation formulas of the electron paramagnetic resonance (EPR) parameters (the g factors and the hyperfine structure constants) are established for a 3d9 ion in orthorhombically compressed octahedra. These formulas are applied to the investigations of the EPR spectra and local structures for the substitutional Cu2+ centers in the wolframite-type tungstates AWO4 (where A = Cd, Zn, Mg). Based on the studies, the [CuO6]10- clusters are found to experience the local planar bond length variations δR' (≈0.096, 0.021 and 0.028 Å for CdWO4, ZnWO4 and MgWO4, respectively) along X and Y-axes. These values are quite different from the host planar bond length variations δR (≈0.013, 0.069 and 0.005 Å) for the A2+ sites in the pure tungstates. The above local bond length variations in the impurity centers can be attributed to the Jahn-Teller effect and size mismatching substitution. The theoretical EPR parameters based on the above local structures agree well with the experimental data. By adopting the uniform theoretical formulas and fewer adjustable parameters in this work, the improvements are achieved for the EPR parameters as compared with the previous calculation results.

10.1051/epjap/2010052

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