Syntheses, structures, and optical properties of Ba4MInSe6 (M=Cu, Ag)

Two new quaternary chalcogenides, namely Ba4MInSe6 (M=Cu, Ag), were synthesized by solid state reactions. These two isostructural compounds adopt the Ba2MnS3 structure type in the orthorhombic space group Pnma. In the structure, the M and In atoms randomly occupy one crystallographic unique metal position with the molar ratio of 1:1 The (M/In)Se4 tetrahedra are connected to each other by corner-sharing to form one-dimensional chains along the b direction, which are separated by mono-capped trigonal prismatically coordinated Ba atoms. Based on the diffuse reflectance spectrum, the optical band gaps were determined to be 2.23(2) and 2.41(2) eV for Ba4CuInSe6 and Ba4AgInSe6, respectively.

In the structure of Ba4MInSe6 (M=Cu, Ag), the (M/In)Se4 tetrahedra are connected by corner-sharing to form chains along the b direction, which are separated by Ba atoms.Figure optionsDownload as PowerPoint slideHighlights
► Two new quaternary chalcogenides, Ba4MInSe6 (M=Cu, Ag), were synthesized.
► Ba4MInSe6 (M=Cu, Ag) are isostructural and crystallize in the Ba2MnS3 structure type
► The (M/In)Se4 tetrahedra are connected by corner-sharing to form chains along the b direction.
► The chains are separated by mono-capped trigonal prismatically coordinated Ba atoms.
► The optical band gaps are 2.23(2) and 2.41(2) eV for Ba4CuInSe6 and Ba4AgInSe6, respectively.