Oluwagbemiga Ojo, Winnie Wong-Ng, Teiyan Chang, Yu-Sheng Chen, George S. Nolas
Single crystals of the previously unascertained 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 5.425 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 bonding character 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.
, Wong-Ng, W.
, Chang, T.
, Chen, Y.
and Nolas, G.
Structural and electronic properties of Cu3InSe4, Crystals, [online], https://doi.org/10.3390/cryst12091310, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934721
(Accessed October 3, 2023)