Bispectral Analysis of Local Atomic Environments in Metal-Organic Chalcogenide Assemblies and Related Material Classes

When and Where

Nov 27, 2023
11:30am - 11:45am

Sheraton, Second Floor, Liberty B/C



Tuong Phung1,Aria Mansouri Tehrani1,Tess Smidt1

Massachusetts Institute of Technology1


Tuong Phung1,Aria Mansouri Tehrani1,Tess Smidt1

Massachusetts Institute of Technology1
In this talk, we explore the use of bispectra as a tool to analyze and cluster local atomic environments, enabling the identification of geometric trends across different material classes. The local environments in a material play a significant role in determining its overall properties. Understanding the complex interplay between local environment geometries and material properties is crucial to designing next-generation materials with desired properties. Bispectra are well-suited to characterizing local environments due to being a rotationally invariant, smooth, invertible (modulo a global rotation), and fixed-length descriptor. We define the bispectrum in this context as the scalars and pseudoscalars resulting from the triple tensor product of a local environment's spherical harmonic expansion with itself.<br/><br/>We apply the bispectra to compare the local environments of a new class of hybrid inorganic-organic materials called MOChAs with those found in other transition-metal and chalcogen-containing materials from the Materials Project and Cambridge Structural Database. MOChAs, or Metal-Organic Chalcogenides Assemblies, are self-assembled hybrid crystals in which low-dimensional transition metal chalcogenide structures are scaffolded by organic ligands. The structural diversity of organic ligands leads to a wide range of possible local environments in MOChAs, which are effectively captured by bispectra. These bispectra can be visualized and clustered, ultimately guiding the design and discovery of new MOChAs.


interatomic arrangements

Symposium Organizers

James Chapman, Boston University
Victor Fung, Georgia Institute of Technology
Prashun Gorai, National Renewable Energy Laboratory
Qian Yang, University of Connecticut

Symposium Support

Elsevier B.V.

Publishing Alliance

MRS publishes with Springer Nature


Symposium Support