Structural and Electronic Properties of Cu3InSe4

Single crystals of a new ternary chalcogenide Cu3InSe4 were obtained by induction melting, allowing for a complete investigation of the crystal structure by employing high-resolution single-crystal synchrotron X-ray diffraction. Cu3InSe4 crystallizes in a cubic structure, space group P4¯3m, with lattice constant 5.7504(2) Å and a density of 5.426 g/cm3. There are three unique crystallographic sites in the unit cell, with each cation bonded to four Se atoms in a tetrahedral geometry. Electron localization function calculations were employed in investigating the chemical bonding nature and first-principle electronic structure calculations are also presented. The results are discussed in light of the ongoing interest in exploring the structural and electronic properties of new chalcogenide materials.