view article
Figure 5
Electron-density difference distribution with contour values of 0.227 e Å−3. This is overlain on a 2 ×2 ball-and-stick plot of the unit cell of a DFT-relaxed P1 structure of MASnBr3 (Model 2 of Table 3[link]). The bromine atoms are in red (coinciding with the colour of their surrounding electron difference density), MA is in the cavity (in which the internal polarization can be seen as mottled colors) and tin (atom color gray) sits near the corners and the centres of the unit cell. Around the Sn atom, the anisotropic distribution of hybridized s-electron density can be seen (broken yellow distribution). Two short Sn—Br distances (represented with sticks) are on the opposite side of the Sn atom from the maxmium of the electron density of the 5s2 lone pair. Due to repulsion, the Sn—Br bonds situated nearer the maximum of the lone-pair distribution are longer: no sticks are drawn to represent these bonds.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 66| Part 4| August 2010| Pages 422-429
https://doi.org/10.1107/S0108768110014734
Follow Acta Cryst. B
Sign up for e-alerts
E-alerts
Follow Acta Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS