Role of the crystal-field theory in determining the structures of spinels

Burdett, Jeremy K.; Price, Geoffrey D.; Price, Sarah L.

doi:10.1021/ja00365a019

Cited by 189 publications

(100 citation statements)

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“…By contrast, the low tetrahedral coordination fraction of Ag and Cu motifs (both 41%) was expected because these elements are frequently found in square-planar environments. An intriguing observation for us is that the known decline in tetrahedral site preference (Navrotsky and Kleppa, 1967;Burdett et al, 1982;Rong et al, 2015) as we go from Li over Mg to Ca in spinel is reflected in the MP database as a whole. The relative occurrence of Li as a tetrahedron among all 4 recognizable motifs is is 42%, Mg 20%, and Ca 13%.…”

Section: Relative Motif Occurrencementioning

confidence: 99%

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

et al. 2017

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Structure-property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packedlike environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for elementspecific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2 -spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

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Section: Relative Motif Occurrencementioning

confidence: 99%

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

et al. 2017

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“…Even though the Al 3+ ion is smaller than the Zn 2+ ion, it has a preference for the octahedral site in most Al-containing oxides. 29 This different coordination preference of Al 3+ and Zn 2+ is an important factor that makes substitution still questionable, insisting on further research. In view of applying ZnO:Al as a thin film TCO, alternative, more efficient production technologies are gaining increasing attention compared to current vacuum based techniques.…”

Section: Introductionmentioning

confidence: 99%

Relation between synthesis conditions, dopant position and charge carriers in aluminium-doped ZnO nanoparticles

et al. 2013

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“…The crystal field stabilisation energy of Ho 3þ is high and element having high crystal field stabilisation energy have a strong affinity to the B-sites. Hence, the strong preference of Ho 3þ ion for the B-sites may be due to its high crystal field stabilisation energy [38]. In spinel lattice, the radius of the octahedral site is larger than the tetrahedral site.…”

Section: Results and Discussion 31 Structural Analysismentioning

confidence: 99%

Effect of Ho³⁺substitution on the cation distribution, crystal structure and magnetocrystalline anisotropy of nanocrystalline cobalt ferrite

Kumar

Kar

2012

Journal of Experimental Nanoscience

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Ho 3þ ion-substituted nanocrystalline cobalt ferrite materials with the chemical formula CoFe 2Àx Ho x O 4 for x ¼ 0.0, 0.025, 0.05, 0.075 and 0.1 have been synthesised by standard citrate precursor method. Crystal structure and phase purity have been studied by powder X-ray diffraction (XRD) method by employing Rietveld refinement technique. The distribution of cations between the tetrahedral site (A-site) and octahedral site (B-site) has been estimated by Rietveld analysis. The refinement result shows that Ho 3þ ion has a strong preference for octahedral sites (B-sites). The lattice constants decrease with the Ho 3þ concentration up to x ¼ 0.05. Crystallite size decreases with the Ho 3þ concentration. The magnetic hysteresis loop measurements have been carried out at room temperature using a vibrating sample magnetometer (VSM) over a field range of AE2 T. The magnetisations in saturation have been analysed by employing the 'law of approach (LA)' technique. The magnetocrystalline anisotropy constant and saturation magnetisation are found to decrease with the Ho 3þ concentration up to x ¼ 0.05. The coercivity decreases with the Ho 3þ concentration. The vibrational modes of the octahedral and tetrahedral metal complex in the sample have been carried out using Fourier transform infrared spectroscopy (FT-IR). The FT-IR spectra of the samples have been analysed in the wave number range of 350-1000 cm À1 . We have observed two prominent absorption bands which are assigned to tetrahedral and octahedral metal complexes. The elemental analysis has been carried out using energy dispersive spectroscopy (EDS) with the help of field emission scanning electron microscope (FE-SEM) and the results reveal that, elements are as per the stoichiometric ratio in all the samples.

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Role of the crystal-field theory in determining the structures of spinels

Cited by 189 publications

References 0 publications

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Relation between synthesis conditions, dopant position and charge carriers in aluminium-doped ZnO nanoparticles

Effect of Ho³⁺substitution on the cation distribution, crystal structure and magnetocrystalline anisotropy of nanocrystalline cobalt ferrite

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Role of the crystal-field theory in determining the structures of spinels

Cited by 189 publications

References 0 publications

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Relation between synthesis conditions, dopant position and charge carriers in aluminium-doped ZnO nanoparticles

Effect of Ho3+substitution on the cation distribution, crystal structure and magnetocrystalline anisotropy of nanocrystalline cobalt ferrite

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Effect of Ho³⁺substitution on the cation distribution, crystal structure and magnetocrystalline anisotropy of nanocrystalline cobalt ferrite