Table 3. EOS Parameters for the Low-Pressure Phase of Calzirtite Determined from Experiments and Calculationsa,b.
| Experiments | ||||
|---|---|---|---|---|
| a-axis | b-axis | c-axis | volume | |
| L0, V0 (Å, Å3) | 15.230(2) | 15.221(2) | 10.126(1) | 2347.5(5) |
| M0, K0 (GPa) | 507(14) | 528(14) | 664(14) | 187(4) |
| M0′, K0 | 17.3(2.9) | 14.7(2.7) | 6.6(2.3) | 4.2(8) |
| M0″, K0 (GPa–1) | –0.1552 | –0.0955 | –0.0721 | –0.0224 |
| Calculations | ||||
|---|---|---|---|---|
| a-axis | b-axis | c-axis | volume | |
| L0, V0 (Å, Å3) | 15.205(1) | 15.188(1) | 10.121(1) | 2337.3(4) |
| M0, K0 (GPa) | 504(7) | 499(6) | 638(11) | 180(3) |
| M0′, K0 | 10.0(1.2) | 12.1(1.1) | 5.0(1.7) | 3.2(5) |
| M0″, K0 (GPa–1) | –0.0655 | –0.0706 | –0.0980 | –0.0209 |
a
We include the unit-cell volume at zero pressure (V0) and 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.