Fig. 5: Polyhedral descriptors.
From: Broadband optical phonon scattering reduces the thermal conductivity of multi-cation oxides
Detailed analysis of the REO6 polyhedron in terms of six polyhedral descriptors from DFT calculations: Average RE–O bond length, average polyhedral volume, average distortion index, average quadratic elongation, average bond length variance, and average effective coordination number. Pure Y2O3 and Yb2O3 are included for comparison. The error bars in each are the standard deviation obtained from analyzing 32 independent REO6 polyhedra within each simulation cell.
