Research report 2016 - Max Planck Institute for Chemical Physics of Solids
Covalence and ionicity in compounds of MgAgAs-type: from concepts to structure prediction
Wagner, Frank R.; Bende, David; Grin, Yuri
SummaryAnalysis of chemical bonding in compounds of the MgAgAs type of structure by bonding indicators in position space resulted in a generalization of the 8–N rule for bonds of variable polarity. Position-space indicators enable quantification of ionicity and covalence, which was successfully used to explain the different site preference in main-group and transition-metal compounds of the MgAgAs type. On this basis, it was possible to propose promising candidates for new compounds with the MgAgAs structure type, which was subsequently verified for the majority of compounds by laboratory synthesis.