Related Experiment Video
Updated: May 1, 2026
Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
Quaternary sulfide Ba6Zn6ZrS14: synthesis, crystal structure, band structure, and multiband physical properties
Xian Zhang1, Jianqiao He, Wei Chen
1Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (P.R. China), Fax: (+86) 10-62758225.
Abstract:
Ba6Zn6ZrS14 was synthesized by a traditional salt-melt method with KI as flux. The pale yellow crystals of Ba6Zn6ZrS14 crystallize in the tetragonal space group I4/mcm with a=16.3481 (4) Å and c=9.7221(6) Å. The structure features unique one-dimensional parallel [Zn6S9](6-) and [ZrS5](6-) straight chains. The D2h-symmetric [Zn6S9](6-) cluster serves as the building block of the [Zn6S9](6-) chains. A powder sample was investigated by X-ray diffraction, optical absorption, and photoluminescence measurements. The compound shows multiple-absorption character with three optical absorption edges around 1.78, 2.50, and 2.65 eV, respectively, which are perfectly consistent with the results of first-principles calculations. Analysis of the density of states further revealed that the three optical absorption bands are attributable to the three S(3p(6))→Zr(4d(0)) transitions due to the splitting of the Zr 4d orbitals in the D4h crystal field. The multiband nature of Ba6Zn6ZrS14 also results in photocatalytic activity under visible-light irradiation and three band-edge emissions.
More Related Videos
10:42Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
09:22Synthesis and Performance Evaluations of ZnCoS/ZnCdS with Twin Crystal Structure for Multifunctional Redox Photocatalysis in Energy Applications
Published on: July 25, 2025
Related Concept Videos
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:57Coordination Number and Geometry
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Valence Bond Theory
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...