𝔖 Bobbio Scriptorium
✦   LIBER   ✦

ChemInform Abstract: High Temperature Powder Diffraction and Solid State DFT Study of β-Cryolite (Na3AlF6).

✍ Scribed by L'. Smrcok; M. Kucharik; M. Tovar; I. Zizak

Publisher
John Wiley and Sons
Year
2009
Weight
18 KB
Volume
40
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

High temperature powder diffraction and
High temperature powder diffraction and solid state DFT study of β-cryolite (Na3AlF6)
✍ Ľ. Smrčok; M. Kucharík; M. Tovar; I. Žižak 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 227 KB

## Abstract Neutron and synchrotron powder diffraction data for β‐cryolite were collected within 550‐800(880) °C. Atomic coordinates of Al, F and Na atoms were obtained by both neutron Rietveld refinement and energy minimization in solid state at DFT level of theory. It was shown that although Riet

Low temperature powder diffraction and D
Low temperature powder diffraction and DFT solid state computational study of hydrogen bonding in NH4VO3
✍ Ľ. Smrčok; B. Bitschnau; Y. Filinchuk 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 251 KB

The crystal structure of NH 4 VO 3 was refined by the geometry optimization done by total energy minimization in solid state using DFT/plane waves approach. The lattice parameters were derived by the Le Bail technique from the low temperature X-ray (40-293 K) and synchrotron (100-293 K) powder diffr

Staggered to Eclipsed Conformational Rea
Staggered to Eclipsed Conformational Rearrangement of [Co2(CO)6(PPh3)2] in the Solid State: An X-ray Diffraction Study at High Pressure and Low Temperature
✍ Nicola Casati; Piero Macchi; Angelo Sironi 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB 👁 2 views

Single-crystal high-pressure (HP) crystallography is a growing field, but studies on organometallics are relatively rare despite the many interesting behaviors inferred from HP spectroscopy. [1] Molecular solids, being held together by [