Fig. 1
Calculated X-ray diffraction profiles for (a) \({\text{Fm}}\overline{3}{\text{m}}\) and (b) \({\text{R}}\overline{3}{\text{m}}\) structures using published parameters from Khatua et al.2. Repeating the calculation using the previous structure report of Wulff et al. showed no discernible difference1. The data for \({\text{Fm}}\overline{3}{\text{m}}\) were taken from 100 K structure solution5. The displacement parameters. For the \({\text{R}}\overline{3}{\text{m}}\) model were not reported and values for Uiso were taken as 0.001 Å2 for Ba/Mn/Te and 0.002 Å2 for O as identified in the \({\text{Fm}}\overline{3}{\text{m}}\) solution. There are no large differences between these X-ray diffraction profiles. (c) The simulated neutron diffraction pattern from the \({\text{Fm}}\overline{3}{\text{m}}\) solution shows an excellent agreement with the observed neutron diffraction profile (d), but shows very large intensity mismatches indicated by arrows in (e) compared to the simulated neutron diffraction profile from the distorted perovskite described by the \({\text{R}}\overline{3}{\text{m}}\) structure.
