Electron density in lead bromine and chlorine hilgardites on the basis of precise x-ray diffraction data and ab-initio calculations and correlation with the properties
✍ Scribed by P. Plachinda; E. Belokoneva
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 392 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0232-1300
No coin nor oath required. For personal study only.
✦ Synopsis
By a precise X-ray diffraction experiment carried out on grown crystals of lead bromine and chlorine hilgardites (Pb 2 B 5 O 9 Br and Pb 2 B 5 O 9 Cl) we solved the structure of Pb 2 B 5 O 9 Cl and refined the structure of Pb 2 B 5 O 9 Br. The electron density distribution in the Pb 2 B 5 O 9 Br was analyzed and its spatial distribution was linked to the unusually high optical nonlinearity of the Pb 2 B 5 O 9 Br. Ab-initio calculations confirmed the role of the lead atoms as the major contributors to the optical nonlinearity. By the Bader critical point approach, we analyzed the coordination polyhedrons of lead and halogen atoms, we showed that despite a long distance the bonding between lead and halogen atoms exists indeed.