journal article·2026-04-28Open access

From Structure Mining to Unsupervised Exploration of Atomic Octahedral Networks

R. Patrick Xian, Ryan J. Morelock, Ido Hadar, Charles B. Musgrave, Christopher Sutton

Chemistry of Materials· Volume 38· Issue 8

Abstract

Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering trends and similarities in large data sets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks using unsupervised machine learning. We apply the workflow to analyze two data sets to demonstrate its effectiveness. For computationally generated single oxide perovskite (ABO 3 ) polymorphs, we uncover axis-dependent tilting trends that assist in detecting oxidation state changes. For hybrid iodoplumbates (A x Pb y I z ) from measured structures, we taxonomize their octahedral networks, revealing a Pauling-like connectivity rule for the coordination environment and the design principles underpinning their structural diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks in materials chemistry and inform high-throughput, targeted screening of specific structure types.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Polyoxometalates: Synthesis and Applications · Metal-Organic Frameworks: Synthesis and Applications · Machine Learning in Materials Science

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Engineering, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom

Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, South Carolina 29208, United States

Department of Chemical and Biological Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303, United States

The Institute of Chemistry, Casali Center for Applied Chemistry, and the Center for Nanoscience and Nanotechnology, The Hebrew University of Jerusalem, Edmond J. Safra Campus, Givat-Ram, 9190401 Jerusalem, Israel

Department of Materials Science and Engineering, University of Toronto, 184 College Street, Toronto, Ontario M5S 3E4, Canada

Funding

Division of Chemistry · Israel Science Foundation · Air Force Research Laboratory · Office of Energy Efficiency and Renewable Energy · University of South Carolina · Division of Chemical, Bioengineering, Environmental, and Transport Systems

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