Polarity-extended 8 − <i>N</i><sup>eff</sup> rule for semiconducting main-group compounds with the TiNiSi-type of crystal structure
Riccardo Freccero, Yuri Grin, Frank R. Wagner
Abstract
For semiconducting main-group compounds of the TiNiSi-type of structure quantum-chemically obtained polar-covalent bonding data in position-space are consistently transferred to and analyzed within the framework of the polarity-extended 8 − N eff rule.
Topics & Concepts
Covalent bondCrystallographyOrthorhombic crystal systemMain group elementValence electronChemistryCrystal structureLone pairType (biology)Transition metalMaterials scienceElectronMoleculePhysicsOrganic chemistryQuantum mechanicsCatalysisEcologyBiologyMachine Learning in Materials ScienceInorganic Chemistry and MaterialsX-ray Diffraction in Crystallography