Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system

AP Shevchenko, AA Shabalin… - … and Technology of …, 2022 - Taylor & Francis
Main modern approaches to the topological representation of crystal structures of different
chemical classes are overviewed. The problem of automated generation and analysis of …

Metal-organic frameworks in Russia: From the synthesis and structure to functional properties and materials

MA Agafonov, EV Alexandrov, NA Artyukhova… - Journal of Structural …, 2022 - Springer
Current research fields of metal-organic frameworks (MOFs), which are being developed in
the last 5-10 years by Russian scientific institutions and universities, are generalized. The …

Stoichiometry and topological features of triple molybdates AxByCz (MoO4) n with the heteropolyhedral open MT-frameworks: Synthesis, crystal structure of Rb5 {Hf1 …

SM Aksenov, ET Pavlova, NN Popova, GD Tsyrenova… - Solid State …, 2024 - Elsevier
In the study of the Rb 2 MoO 4–CoMoO 4–Hf (MoO 4) 2 system a new compound, Rb 5 Hf
1.5 Сo 0.5 (MoO 4) 6, was obtained, which was synthesized by ceramic technology at 530° …

Topology versus porosity: what can reticular chemistry tell us about free space in metal–organic frameworks?

AP Shevchenko, EV Alexandrov, AA Golov… - Chemical …, 2020 - pubs.rsc.org
We present the results of a comprehensive geometrical and topological analysis of 3D
coordination networks in 33 790 coordination polymers. We have found relations between …

From clusters to crystals: Scale chemistry of intermetallics

VY Shevchenko, IV Medrish, GD Ilyushin, VA Blatov - Structural Chemistry, 2019 - Springer
We review different approaches to description, classification, and understanding of
intermetallic structures of any complexity. All these approaches are based on the …

High-throughput systematic topological generation of low-energy carbon allotropes

VA Blatov, C Yang, D Tang, Q Zeng, AA Golov… - npj Computational …, 2021 - nature.com
The search for new materials requires effective methods for scanning the space of atomic
configurations, in which the number is infinite. Here we present an extensive application of a …

Mechanical properties of porous materials based on new triply periodic and minimal surfaces

AV Eremin, MA Frolov, AF Krutov… - Mechanics of …, 2024 - Taylor & Francis
In this study, the mechanical properties of eight new porous structures were investigated.
These structures are based on triply periodic surfaces derived from zeolite frameworks …

Novel fluorinated MOFs with hydrophobic properties

D Princík, V Zeleňák, J Bednarčík, J Elečko, J Macko… - Polyhedron, 2024 - Elsevier
Novel fluorinated lanthanide-based metal–organic frameworks (Ln-F-MOFs) constructed
from the 3, 3′-difluorobiphenyl-4, 4′-dicarboxylic acid as a ligand (H 2 L) and M (III) metal …

Topology of Intermetallic Crystals: Classification, Uniformity, and Transitions

OA Blatova, TD Slavnov, AD Afanasieva… - Inorganic …, 2024 - ACS Publications
We have analyzed the crystal structures of 7551 binary intermetallic compounds, which are
deposited in the inorganic crystal structure database, using a combined geometrical …

Local atomic configurations in intermetallic crystals: Beyond the first coordination shell

OA Blatova, VT Osipov, VE Pavlova… - Inorganic …, 2023 - ACS Publications
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 …