Abstract
Ternary alkaline earth transition metal germanides CaFe6Ge6 and Ca1-xCo6Ge6 have been synthesized and investigated. Depending on synthesis paths, different modifications have been found, all ordering variants of stuffed CoSn-type: CaFe6Ge6 with Y0.5Co3Ge3-type (P6/mmm, a = 5.1077(1) Å, c = 4.0636(2) Å), MgCo6Ge6-type (P6/mmm, a = 5.1017(1) Å, c = 8.1080(5) Å) or TbFe6Sn6-type (Cmcm, a = 8.150(2) Å, b = 17.698(4) Å, c = 5.116(1) Å) and Ca1-xCo6Ge6 with Y0.5Co3Ge3-type (P6/mmm, a = 5.1016(2) Å, c = 3.9286(3) Å) or ScFe6Ga6-type (Immm, a = 8.830(2) Å, b = 5.100(1) Å, c = 7.855(2) Å). The main structural motif in Ca(Fe/Co)6Ge6 is Kagomé layers of Fe/Co atoms alternating with honeycomb layers of Ge atoms, where the hexagonal channels are filled with Ca atoms and Ge–Ge dumbbels. Up to date, calcium is the largest guest atom in this 166 structural family. The crystal chemistry and chemical bonding are discussed in terms of linear muffin-tin orbital band structure calculations and a topological analysis using the electron localization function.
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