Stishovite

SiO2

unknown · Cited · 1993

Why this differs from similar rows?

Cites Keskar et al. [1991] plane-wave pseudopotential (PW-PP) calculation, a different ab initio method from the LAPW results in sibling rows; text notes PW-PP underestimates V0.

V₀

45.64

Å³

Unit cell

K₀

292

GPa

Isothermal

K′

5.860

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
45.64	Å³	Unit cell	—

Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ Å³/f.u. conversion is not applied automatically.

Composition

Oxide	Molar
SiO2	1

Formula: SiO2

Conditions & method

T_ref: —
P_ref: —
Structure: rutile-type (stishovite)
Method: first-principles DFT / ab initio
plane wave pseudopotential ab initio calculation (as tabulated in Tables 1 and 2)
Sample: Keskar et al. [1991], plane wave pseudopotential (PW-PP) calculation

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: Cited (quoted from earlier work)

Evidence from the paper

Table 1: 45.64 | 0.645 | 0.305 | Keskar et al. [1991] (PW-PP). Table 2: Theoretical Results — 292 | 5.86 | Keskar et al. [1991] (pseudopotential).

Additional notes

c over a

0.645

oxygen x

0.305

note

Text: PW-PP underestimates zero-pressure volume; bulk modulus and pressure derivative in reasonable agreement with LAPW and Hartree-Fock results.