Vertex-Linked ZnO₂S₂ Tetrahedra in the Oxysulfide BaZnOS:  a New Coordination Environment for Zinc in a Condensed Solid

Abstract

The wide-band-gap semiconductor BaZnOS adopts a high-symmetry modification of the SrZnO2 structure type and contains layers of vertex-linked ZnO2S2 tetrahedra, which represent a novel coordination environment for zinc in the solid state. BaZnOS: orthorhombic, space group Cmcm; a = 3.9619(2) angstroms, b = 12.8541(7) angstroms, c = 6.1175(4) angstroms, Z = 4. Diffuse-reflectance spectroscopy measurements reveal a direct band gap of 3.9(3) eV, consistent with the white color and the results of band structure calculations. The band gap is larger than those observed in ZnO and ZnS, consistent with the more ionic nature of BaZnOS. Attempts to dope this compound electronically have so far not proved possible.

Synthesis and Characterization of Ba[CoSO]: Magnetic Complexity in the Presence of Chalcogen Ordering

“…Information on X‐ray data collection and crystal structure refinements are given in Table S1 (the Supporting Information). Table S2 contains the atomic parameters of Ba[CoSO] as obtained at 295 and 170 K. Ba[CoSO] is an isotype of Ba[ZnSO]:9 Co is tetrahedrally coordinated by two sulfur and two oxygen ions. The tetrahedra share all their vertices and form puckered layers extending perpendicular to [010] (Figure 1 a).…”

“…The absorption correction was performed by multi‐scan routine and the obtained data set was further treated with JANA2006 37. The initial atomic positions were taken from the isostructural Ba[ZnSO] 9. All four positions were refined as fully occupied and with harmonic anisotropic displacement parameters.…”

“…reported on the ternary phase Ba[ZnSO]. The crystal structure contains ZnS 2 O 2 tetrahedra,9 interconnected by sharing all vertices of the tetrahedra and forming infinite puckered layers ${{}_\infty ^2 }$ [ZnS 2/2 O 2/2 ]. Ba[ZnSO] (space group Cmcm ) is closely related to Sr[ZnO 2 ]10 (space group Pmnb ), the essential difference being that sulfur and oxygen in the Ba phase are present in an ordered distribution, giving rise to the formation of a superstructure.…”

A Review of Mechanoluminescence in Inorganic Solids: Compounds, Mechanisms, Models and Applications

“…For both ZnS and CaZnOS, persistent luminescence was not observed for various dopants except for Cu${}^{+}$, indicating that also deeper defects are possibly responsible for ML. Interestingly, BaZnOS contains layers of vertex-linked [ZnO${}_2$S${}_2$] tetrahedra and adopts non-centrosymmetric space group Cmcm [207]. It gives red ML (634 nm) when doped with Mn${}^{2+}$, adding an example of ML in non-piezoelectric host [141,142].…”

Spin-polarized Second Harmonic Generation from the Antiferromagnetic CaCoSO Single Crystal

“…Recently, the oxide chalcogenide compounds have become considerable candidates for several applications, for instance, as p-type transparent conductors303132333435. Among these oxide chalcogenide compounds, the CaCoSO compound has been recently synthesized by Salter et al 36…”