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Related Concept Videos

Ionic Crystal Structures02:42

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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...
Metallic Solids02:37

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Structures of Solids02:22

Structures of Solids

Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Chirality at Nitrogen, Phosphorus, and Sulfur02:30

Chirality at Nitrogen, Phosphorus, and Sulfur

Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
Stereoisomerism02:52

Stereoisomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Structural Isomerism02:34

Structural Isomerism

Isomerism in Complexes
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.
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Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)
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Published on: December 29, 2016

Structure-Optical Property Relationships in AMM'Q3 Chalcogenides.

Ayat Tassanov1, Huiju Lee2, Daniel W Spainhour1

  • 1Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.

Chemistry of Materials : a Publication of the American Chemical Society
|June 29, 2026
PubMed
Summary

New quaternary chalcogenides (ACuHfQ3) exhibit tunable optical properties based on their crystal structure. Researchers developed a machine learning model to predict these properties, aiding in the design of new materials.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Quaternary chalcogenides (ACuHfQ3) are an important class of materials with potential applications in optoelectronics.
  • Understanding the relationship between crystal structure and optical properties is crucial for material design.

Purpose of the Study:

  • To synthesize and characterize new ACuHfQ3 chalcogenides.
  • To establish a structure-property relationship for these materials.
  • To develop a predictive model for optical properties using machine learning.

Main Methods:

  • High-temperature solid-state synthesis.
  • Single-crystal X-ray diffraction for structural characterization.
  • UV-vis absorption and photoluminescence spectroscopy for optical property analysis.
  • Density functional theory (DFT) calculations.
  • Machine learning model development based on ionic radii.

Main Results:

  • Ten new ACuHfQ3 compounds were synthesized and structurally characterized, revealing OTOT and OOTT connectivity patterns.
  • Optical band gaps ranged from 1.2 to 1.7 eV, with OTOT structures exhibiting direct band gaps and OOTT structures showing indirect band gaps.
  • A machine learning model successfully predicted structural connectivity (OTOT vs. OOTT) based on ionic radii.
  • A structure-property map was created to guide the prediction of phase and optical features.

Conclusions:

  • A clear structure-property relationship exists in type-I AMM'Q3 chalcogenides, linking crystal structure to optical band gaps.
  • Machine learning and integrated experimental/theoretical approaches can effectively predict and guide the design of materials with targeted optical properties.
  • The developed structure-property map provides a framework for discovering new quaternary chalcogenides with desired optoelectronic characteristics.