See all entries for this property (2 total)
Crystal system: cubic
a: | 10.77687 (±0.00012) Å |
b: | 10.77687 (±0.00012) Å |
c: | 10.77687 (±0.00012) Å |
α: | 90° |
β: | 90° |
γ: | 90° |
Starting materials: Cs2CO3 (99+%, Strem Chemicals), HCl (Sigma-Aldrich, 37%), AgNO3 (99.9+%, Alfa Aesar), NaCl (ACS Reagent, GFS Chemicals), BiCl3 (≥98%, Aldrich)
Product: Polycrystalline Cs2AgBiCl6
Description: Cs2CO3 was reacted with HCl to prepare CsCl. The solution was evaporated, and the resulting solids were filtered and washed with ethanol. AgCl was precipitated by mixing aqueous solutions of AgNO3 and NaCl. Then, 8 mL of 12.1 M HCl and 2 mL of a 50% solution of H3PO2 were mixed and heated to 120 °C. To it, 1.89 mmol of AgCl and an equal amount of BiCl3 were added. When dissolved, 3.78 mmol of CsCl was added. The precipitate was collected [possibly after cooling down the solution to room temperature] on filter paper, washed with ethanol, and dried overnight.
Method: X-ray Powder Diffraction
Description: Powder XRD data were collected on a Bruker D8 powder diffractometer (40 kV, 50 mA, sealed Cu X-ray tube) equipped with an incident beam Ge 111 monochromator and Lynx Eye position-sensitive detector.
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 30x30x30
Level of relativity: 2nd variational non-self-consistent SOC
Basis set definition: NAO
Numerical accuracy: 0.05 eV
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 30x30x30
Level of relativity: 2nd variational non-self-consistent SOC
Basis set definition: NAO
Numerical accuracy: 0.05 eV
See all entries for this property (2 total)
Crystal system: orthorhombic
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 8*8*8
Level of relativity: atomic ZORA with SOC