Davemaoite
CaSiO3
Vinet · Original · 2021
Why this differs from similar rows?
This work's GGA-PBE calculation (VASP, quasi-harmonic lattice dynamics); sibling row is this work's LDA calculation, a different DFT functional giving different V0/K0.
V₀
46.828
ų
Unit cell
K₀
212
GPa
Isothermal
K′
4.200
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 46.828 | 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
- hollandite / hollandite-II
- Method
- first-principles DFT / ab initioDFT (GGA-PBE, PAW), lattice dynamics in quasi-harmonic approximation, VASP
- Sample
- This work (GGA)
Source
- Paper
- Phase Relations in CaSiO3 System up to 100 GPa and 2500 K
- Authors
- Dinara N. Sagatova; Anton Shatskiy; Nursultan E. Sagatov; Konstantin D. Litasov
- DOI
- 10.1134/s0016702921080073
- Year
- 2021
- Journal
- Geochemistry International
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 2, CaSiO3-pv: This work (GGA) V0 = 46.828 Å3, K0 = 212 GPa, K' = 4.2; 'Thermodynamic parameters were obtained by calculation of the full energy and pressure for different unit cell volumes and were approximated using the Vinet equation of state (Vinet et al., 1987).'