International Tables for Crystallography
| Classification and use of topological data International Tables for Crystallography (2026). Vol. G, ch. 3.10 [ doi:10.1107/97809553602060001007 ] Abstract The topology CIF dictionary (topoCIF) provides terms describing the connectivity graphs, or \textit{nets}, of crystal structures. Several nomenclatures are supported for describing the overall topology of the net. Limited description of tilings is supported, but entanglements are not treated in the current version of the dictionary. The formalism supports polyatomic building units of crystal structures, and by linking to the atom site information in the core CIF dictionary can also relate net topology to chemical or other identified connectivity schemes. |
Supporting information
CIF showing connectivity of diamond structure. DOI: 10.1107/97809553602060001007/Gbch3o10sup1.cif
CIF showing connectivity of two lithium tetracarbonyl-cobalt networks. DOI: 10.1107/97809553602060001007/Gbch3o10sup2.cif
CIF showing underlying net of the calcite structure. DOI: 10.1107/97809553602060001007/Gbch3o10sup3.cif
CIF showing connectivity of an underlying net of the cuprite structure. DOI: 10.1107/97809553602060001007/Gbch3o10sup4.cif
CIF showing three nets associated with the MOF structure MOF-5. DOI: 10.1107/97809553602060001007/Gbch3o10sup5.cif
CIF showing net associated with hydrogen-bonded molecules in the cyanamide structure. DOI: 10.1107/97809553602060001007/Gbch3o10sup6.cif
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About International Tables for Crystallography
International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.