Davemaoite
CaSiO3
finite strain (unspecified form) · Original · 1993
V₀
44.87
ų
Unit cell
K₀
290
GPa
Unknown
K′
5.600
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 44.87 | ų | Unit cell | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| CaO | 1 |
| SiO2 | 1 |
Formula: CaSiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- cubic perovskite (Pm-3m)
- Method
- unknownperiodic Hartree-Fock (LCAO, CRYSTAL88) static internal energy vs volume, fitted to fourth-order EOS
- Sample
- theoretical, extended basis set B (8-31G* Si, 8-51G O)
Source
- Paper
- Equation of state, elastic properties, and stability of CaSiO3 perovskite: Firs…
- Authors
- David Μ. Sherman
- DOI
- 10.1029/93jb02175
- Year
- 1993
- Journal
- Journal of Geophysical Research Atmospheres
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The fit to this more general equation of state gives V0 = 44.87 Å3 (27.05 cm3/mol), K0 = 290 GPa, K' = 5.6 and K'' = -0.077 GPa-1 using basis set B. The calculated pressures are within 1 GPa of those obtained using the third-order Birch-Murnaghan equation.
Additional notes
V0 molar
27.05 cm3/mol
K double prime
-0.077 GPa-1
note
Text describes the fourth-order energy expression as 'the isentropic (isothermal at 0 K) internal energy' with K0S notation