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Figure 5
Schematic diagram of the NeMAPbI3 structure evolution under compression and after pressure release. Panel (a) indicates the arrangement of Ne atoms at the faces of the primitive perovskite cubic unit cell. These faces are represented by cyan squares formed by I atoms. Depending on pressure, some of the Ne sites can be empty or partially occupied. Panel (b) shows a pressure-induced change of the crystal composition. In the chemical formula, y and(1 − y) refer to MA at the long-range-ordered and the non-localized (non-periodic) positions, respectively. Panel (c) presents the shortest interatomic distances for Ne–I, Ne–MA and I–MA under different pressures. Panel (d) demonstrates the main trend of the pressure-induced structure evolution, that is of a gradual increase in the number and occupancy of Ne sites, indicated in (a). Unexpectedly, all these sites are also partially occupied in the released crystal.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 75| Part 3| June 2019| Pages 361-370
https://doi.org/10.1107/S2052520619004554
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