Table 4. EOS Parameters for the High-Pressure Phase of Calzirtite Determined from Experiments and Calculationsa,b.
| Experiments | |||
|---|---|---|---|
| a-axis, b-axis | c-axis | volume | |
| L0, V0 (Å, Å3) | 15.200(5) | 10.112(3) | 2340(2) |
| M0, K0 (GPa) | 527(8) | 609(11) | 199(4) |
| M0′, K0 | 13.9(2.6) | 13.0(2.7) | 4(8) |
| M0″, K0 (GPa–1) | –0.0841 | –0.0980 | –0.0224 |
| Calculations | |||
|---|---|---|---|
| a-axis, b-axis | c-axis | volume | |
| L0, V0 (Å, Å3) | 15.159(1) | 10.094(1) | 2319.5(2) |
| M0, K0 (GPa) | 543(3) | 629(7) | 189(3) |
| M0′, K0 | 12.1(1.6) | 13.9(1.1) | 4.2(3) |
| M0″, K0 (GPa–1) | –0.0649 | –0.0980 | –0.0218 |
a
We include the unit-cell volume at zero pressure (V0) and the bulk modulus at zero pressure (K0) and its pressure derivatives (K0′, K0) as well as the unit-cell parameters at zero pressure (L0), the axial linear modulus at zero pressure (M0), and its pressure derivatives (M0′, M0).
b
Implied values are given for M0″ and K0.