Diamond-like semiconductors (DLSs) are materials that form in a noncentrosymmetric structure similar to that of either cubic or hexagonal diamond. DLSs have unique nonlinear optical (NLO) properties that are optimal for the tuning of lasers in the mid-infrared region for a variety of applications including medical diagnosis and monitoring, as well as military defense systems. The structures of many quaternary chalcogenide DLSs with the form I2-II-IV-VI4 have previously been reported. Calculations of global instability indexes (G) from structures available in the literature have provided values greater than 0.20 valence units (vu) in some instances. A G value of 0.05 vu or below indicates an excellent structure and values between 0.05-0.20 vu tend to indicate reasonably strained structures. However, a G value of greater than 0.20 vu generally suggests that the structure may have been incorrectly determined or is under great strain. Using single crystal X-ray diffraction data, the experimental bond lengths were obtained and used to calculate the experimental bond valence of each atom in the unit cell. These values were summed forming the bond valence sum (BVS) which were subsequently used to calculate the G values. We have confirmed the structures that were published and calculated acceptable G values. This resulted due to our structures that have greater precision than those previously published because the X-ray diffraction data were collected on modern instrumentation. Additionally, Polyhedra Inscribing Ellipsoids For Analysis of Coordination Environments (PIEFACE) software was used to quantify the distortion of each tetrahedral coordination environment.

High-temperature, solid-state synthesis and structural analysis of quaternary chalcogenide diamond-like semiconductors using global instability indexes

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