Predicting the structures of the ideal ternary oxide pyrochlores: The bond valence model and distance least squares

• The scheme for predicting the ideal ternary oxide pyrochlore structures is presented.
• The bond lengths in the pyrochlores are predicted using the bond valence model.
• The final pyrochlore structures are obtained by using the distance least squares.

A calculation scheme based on the bond valence model and involving the distance least squares refinement procedure has been developed for predicting the crystal structures of the ideal ternary oxide pyrochlores.