# Configurational Isomerism in Bimetallic Decametalates

## TL;DR

Researchers developed a computational method to identify and analyze configurational isomers in bimetallic decametalates, revealing stability trends and structural insights.

## Contribution

A novel computational algorithm was developed to explore configurational isomerism in bimetallic decametalates, revealing experimentally relevant structures.

## Key findings

- The algorithm identified 318 unique configurational isomers for bimetallic decametalates.
- DFT predictions align with empirical stability trends in mixed molybdenum–vanadium systems.
- Two-electron reduction stabilizes specific isomers via metal–metal bonding in dimolybdenum-substituted systems.

## Abstract

In this work, we report on the development of a computational algorithm that explores the configurational isomer space of bimetallic decametalates with general formula MxM10−x′O28q. For x being a natural number in the range of 0 to 10, the algorithm identifies 318 unique configurational isomers. The algorithm is used to generate mixed molybdenum(VI)–vanadium(V) systems MoxV10−xO288− for x=0,1,2, and 3 that are of experimental relevance. The application of the density functional theory (DFT) effectively predicts stability trends that correspond well with empirical observations. In dimolybdenum-substituted decavanadate systems, we discover that a two-electron reduction preferentially stabilizes a configurational isomer due to the formation of metal–metal bonding. The particular polyoxometalate structure is of interest for further experimental studies.