Related Experiment Video
Updated: Jan 21, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Structural modulation induced by MIIIA metals in Ba3MQ4X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and
Abudukadi Tudi1, Shujuan Han2, Ailijiang Abudurusuli1
1CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
Abstract:
Four new chalcohalides Ba3AlQ4X (Q = S, Se; X = Cl, Br) have been discovered by a conventional high-temperature method. All of them crystallize in the Pnma space group. The structure is composed of zigzag XBa layers and isolated AlQ4 tetrahedra. Detailed structural comparisons show that the cation size of the MIIIA metals and variable coordination modes of the Ba2+ cations cooperatively influence the framework geometries of the title compounds. The first principles method was also used to investigate the electronic structures and optical properties. Their calculated birefringences range from 0.044 to 0.050 @1064 nm. Real space atom cutting analysis shows that the AlS4, GaS4, and InS4 tetrahedra make the main contribution to the birefringence.
More Related Videos
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
10:10Three-Dimensional Particle Shape Analysis Using X-ray Computed Tomography: Experimental Procedure and Analysis Algorithms for Metal Powders
Published on: December 4, 2020
Related Concept Videos
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Bonding in Metals
Alkali Metals
Table 1: Properties of the alkali metals
Structural Isomerism
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
Properties of Transition Metals