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Figure 11
Comparison of the three low-angle reflections (marked by black arrows) of SnGe4N4O4 from different samples. These reflections are only marginally affected by overlap with other phases (indicated by orange arrows). Left-hand column: synchrotron powder XRD patterns (λ = 0.207 Å) as measured. Right-hand column: powder patterns simulated from the structure model (atomic positions from DFT results). Only for sample #HH228 the relative intensity of these three reflections corresponds to the simulation which assumes the octahedral site is fully occupied by Sn. For the other samples, #HH266 and #HH670, the relative intensity qualitatively corresponds to a simulation with a certain Sn deficit. This supports the idea that the lower unit-cell volume of crystals from #HH266 and #HH670, as compared to #HH228, is caused by a slightly lower Sn content.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 80| Part 3| June 2024| Pages 182-192
https://doi.org/10.1107/S2052520624002683
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