Journal of Applied Crystallography · 1981 · 120 citations · 0 references
Natural SciencesComputer ScienceComputational ChemistryComputational GeometryScientific ComputingAb Initio MethodsCoordination ChemistryCoordination NumberCrystallographyStructure DeterminationAb Initio CalculationsAtomic CoordinationAtomic Structure CalculationsCoordination Number AnalysisCoordination Number DeterminationCoordination PolyhedraNearest-neighbor Coordination
A computer program has been written with the aim of calculating the domain of an atom in a structure. The domain may be limited by planes situated half-way between the atoms, or at a distance that takes into account the relative radii of the atoms. Data concerning this domain and the corresponding coordination polyhedron are computed and printed. Punched cards, to be used in a special plotting program, can also be produced. Three types of weighted coordination number are calculated.