From clusters to crystals: scale chemistry of intermetallics

Shevchenko, V. Ya.; Medrish, I. V.; Ilyushin, G. D.; Блатов, В. А.

doi:10.1007/s11224-019-01427-5

Cited by 42 publications

(6 citation statements)

References 32 publications

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“…Moreover, the term "noncrystallographic" is not quite accurate, because motifs with a pseudo-icosahedral symmetry can also be found in spherical clusters in crystalline intermetallics. 117,118 For icosahedral clusters, the model of linear assembly of vertexshared icosahedral units was developed. 119 In this context, the {M x @M y @M z @ .…”

Section: Giant Clusters With Compact Metallic Corementioning

confidence: 99%

“…At the same time, motifs with a noncrystallographic 5-fold symmetry that contradicts the translational symmetry sometimes are specially called “noncrystallographic” and are represented by ico (icosahedral) and pentagonal-prismatic (also known as decahedral, dec, Figure d,e) motifs. Moreover, the term “noncrystallographic” is not quite accurate, because motifs with a pseudo-icosahedral symmetry can also be found in spherical clusters in crystalline intermetallics. , For icosahedral clusters, the model of linear assembly of vertex-shared icosahedral units was developed . In this context, the {M x @M y @M z @ .…”

Section: Main Classes Of Giant Supramolecules and Clustersmentioning

confidence: 99%

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Structural Chemistry of Giant Metal Based Supramolecules

2021

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The review presents a bird-eye view on the state of research in the field of giant nonbiological discrete metal complexes and ions of nanometer size, which are structurally characterized by means of single-crystal X-ray diffraction, using the crystal structure as a common key feature. The discussion is focused on the main structural features of the metal clusters, the clusters containing compact metal oxide/hydroxide/chalcogenide core, ligand-based metal–organic cages, and supramolecules as well as on the aspects related to the packing of the molecules or ions in the crystal and the methodological aspects of the single-crystal neutron and X-ray diffraction of these compounds.

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Section: Giant Clusters With Compact Metallic Corementioning

confidence: 99%

Section: Main Classes Of Giant Supramolecules and Clustersmentioning

confidence: 99%

Structural Chemistry of Giant Metal Based Supramolecules

2021

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“…This consideration is similar to the nanocluster model of intermetallics, , where the onion-like nanoclusters are treated as structure-forming units, which assemble the whole intermetallic structure without interpenetrations. Recently, in a number of studies, ,, we showed that such nanoclusters occupy the most symmetrical positions in the crystal structure, thus providing the most efficient and simplest way for the structure’s assemblage. Since the high symmetry of a nanocluster reflects its high order, the central atom of the nanocluster can be considered as a source of strong short-range forces that cause an important structure-forming role of the nanocluster and the atom itself .…”

Section: Methodsmentioning

confidence: 99%

“…In the last decade, computer topological methods and tools were developed that enabled one to perform classification of both kinds of models. With these tools, the search for the most abundant overall motifs as well as for some special kinds of clusters was performed. A comprehensive statistical analysis of the chemical composition, symmetry, and structure types of intermetallics was recently published …”

Section: Introductionmentioning

confidence: 99%

Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell

et al. 2023

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We have used a combined geometrical-topological approach to analyze 21,697 intermetallic crystal structures stored in the Inorganic Crystal Structure Database. Following a geometrical scheme of close packing of balls, we have considered the three most typical polyhedral atomic environments of the icosahedral, cuboctahedral, or twinned cuboctahedral shape as well as multishell (up to four shells) local atomic configurations (LACs) based on these cores in 10,657 unique crystal structure determinations. In total, half of intermetallic structures have been found to contain one of these configurations, with the icosahedral LACs being the most frequent. We have revealed that even a two-shell configuration strongly predetermines the overall connectivity (topological type) of an intermetallic crystal structure. The chemical and stoichiometric composition of the multi-shell LACs generally obeys the close-packing model: the number of atoms in the subsequent shells (N k ) varies around the value N k = 10k 2 + 2, which is valid for the same size atoms, to reach the densest packing for the kth shell. Deviations from the revealed regularities often indicate inconsistencies in the crystallographic information, unusual features of the structure, or the existence of more stable phases that can be used for the validation of experimental and modeling data.

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“…A large number of ion conductors, metal-organic frameworks, zeolites and intermetallides have been studied using GT analysis [61][62][63][64]. The most common calculation procedures are automatic and implemented in ToposPro [65] (http://topospro.com (accessed on 30 June 2023)) or service TopCryst (http://topcryst.com (accessed on 30 June 2023)).…”

Section: Theoretical Studies Of Topology and Conductivity Propertiesmentioning

confidence: 99%

The AM-4 Family of Layered Titanosilicates: Single-Crystal-to-Single-Crystal Transformation, Synthesis and Ionic Conductivity

Kalashnikova,

Krivovichev,

Yakovenchuk

et al. 2023

Materials

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Flexible crystal(水晶) structures, which exhibit(展览) single-crystal(水晶)-to-single-crystal(水晶) (SCSC) transformations(转型), are attracting attention(注意) in many applied aspects: magnetic(磁) switches, catalysis, ferroelectrics and sorption. Acid treatment(治疗) for titanosilicate material(材料) AM-4 and natural(自然) compounds with the same structures led to SCSC transformation(转型) by loss(损失) Na+, Li+ and Zn2+ cations with large structural(结构) changes (20% of the unit(单位)-cell(细胞) volume(体积)). The conservation(保育) of crystallinity through complex(复杂) transformation(转型) is possible due(由于) to the formation(形成) of a strong hydrogen bonding(债券) system(系统). The mechanism(机制) of transformation(转型) has been characterized using single-crystal(水晶) X-ray(射线) diffraction analysis(分析), powder(粉) diffraction, Rietvield refinement, Raman spectroscopy and electron microscopy. The low migration(迁移) energy(能源) of cations in the considered materials(材料) is confirmed using bond(债券)-valence and density(密度) functional(功能) theory(理论) calculations, and the ion conductivity of the AM-4 family’s materials(材料) has been experimentally verified.

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From clusters to crystals: scale chemistry of intermetallics

Cited by 42 publications

References 32 publications

Structural Chemistry of Giant Metal Based Supramolecules

Structural Chemistry of Giant Metal Based Supramolecules

Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell

The AM-4 Family of Layered Titanosilicates: Single-Crystal-to-Single-Crystal Transformation, Synthesis and Ionic Conductivity

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