Stishovite
SiO2
third-order Birch-Murnaghan · Original · 1993
V₀
46.2
ų
Unit cell
K₀
328
GPa
Isothermal
K′
4
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 46.2 | 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 |
|---|---|
| SiO2 | 1 |
Formula: SiO2
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- rutile-type (stishovite)
- Method
- first-principles DFT / ab initioab initio periodic Hartree-Fock (CRYSTAL88, 8-31G* Si / 8-51G O basis), static 0 K energy-volume fit
- Sample
- ab initio periodic Hartree-Fock (HF-LCAO) total energies, this work
Source
- Paper
- Equation of state and high‐pressure phase transitions of stishovite (SiO2): Ab …
- Authors
- David Μ. Sherman
- DOI
- 10.1029/93jb00783
- Year
- 1993
- Journal
- Journal of Geophysical Research Atmospheres
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The resulting energy-volume points (Figure 4) were fit to the Birch-Murnaghan equation for the internal energy at 0 K ... to give K0 = 328 (±5) GPa, K' = 4.0 (±0.5), and V0 = 46.2 (±0.1) A^3.
Additional notes
note
Abstract quotes V0 = 46.1 A^3, K0 = 328 GPa, K' = 4.0; text fit gives V0 = 46.2 (±0.1) A^3. Table 1 (this work): V0 = 46.2, c/a = 0.648, x = 0.306. Table 2 (this work): K0 = 328, K' = 4.00. Static calculation, no zero-point or thermal corrections.
context
Stishovite investigated as possible free SiO2 phase in D'' layer / core-mantle boundary and lower mantle.