Davemaoite
CaSiO3
third-order Birch-Murnaghan · Original · 1993
Why this differs from similar rows?
Uses the more complete extended basis set B (8-31G* Si, 8-51G O) in the periodic Hartree-Fock fit; sibling row uses a smaller basis set described as inadequate.
V₀
44.96
ų/cell
Formula unit
K₀
301
GPa
Unknown
K′
4
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 44.96 | ų/cell | Formula unit | — |
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 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 internal energy (at 0 K) E of CaSiO3 perovskite was calculated at a series of different volumes, and the results (Figure 4) were fit to the third-order Birch-Murnaghan equation of state ... Using the more complete basis set (BS-B), V0, K0, and K' were calculated to be 44.96 Å3/unit cell, 301 GPa, and 4.0.
Additional notes
note
Abstract quotes 'V0 = 44.96 Å3, K0 = 300 GPa, and K0' = 4' (300 GPa vs 301 GPa in text); static 0 K values, no zero-point correction
zero pressure density
4.29 g/cm3