About the tolerance factor for pyrochlores and related structures

TL;DR

This paper introduces a new empirical tolerance factor for pyrochlore compounds that predicts structural stability and properties without relying on detailed structural data, enhancing the understanding of pyrochlore formation.

Contribution

A novel tolerance factor for pyrochlore structures is proposed, enabling property prediction and stability assessment based solely on compositional data.

Findings

The new tolerance factor correlates well with experimental stability fields.

It allows prediction of pyrochlore properties without structural data.

The stability field for pyrochlore formation is clearly identified.

Abstract

In this work a new empirical tolerance factor for compounds with pyrochlore structure is proposed. This suggested tolerance factor is based on experimental structural data and on the tolerance factors currently proposed. However, since it does not depend on the structural data, this new tolerance factor permits the prediction of some properties of these compounds directly. Also, a good structure stability field for the pyrochlore formation is observed when this tolerance factor is used.