The relationship between the thermal expansions and structures of ABO4 oxides

The linear thermal expansion coefficients of ABO4 compounds are determined and the expansion tendency is analyzed from the chemical bond viewpoint. All chemical bonds contributions are involved. The contributions from different chemical bonds are compared with each other and the origin of the expansion behavior of ABO4 oxides is revealed that the A–O bonds expansions dominate the compound expansion. The calculated expansion coefficients agree satisfactorily with the experimental data. By analyzing the expansion regularity the range of the expansion coefficients can be qualified. The thermal expansion coefficients of some ABO4 compounds having not been measured are predicted and discussed.

Graphical abstractThe evaluated CTEs of A-O bonds change against A-O bond distances.Figure optionsDownload full-size imageDownload as PowerPoint slide