Table 1 Lattice constants, formation enthalpy, atomic coordinates and pressure for CaO-ZnO alloys.
From: Ab initio investigation of CaO-ZnO alloys under high pressure
Structure | Parameters (Å,°) | Atom | x | y | z | P (GPa) | |
|---|---|---|---|---|---|---|---|
CaZn6O7 | R-3 (Hexagonal axes) | a = b = 7.6251 | Ca(3b) | 0.33333 | 0.66667 | 0.16667 | 40 |
c = 7.0743 | Zn(18f) | 0.61726 | 0.09667 | 0.16741 | |||
O(3a) | 0.0 | 0.0 | 0.0 | ||||
O(18f) | 0.08623 | 0.46419 | 0.34274 | ||||
CaZn5O6 | C2/M (unique axis b) | a = 5.0062 | Ca(2c) | 0.0 | 0.0 | 0.5 | 60 |
b = 8.6712 | Zn(4g) | 0.0 | 0.16565 | 0.0 | |||
c = 5.0020 | Zn(4h) | 0.0 | 0.33317 | 0.5 | |||
β = 70.6589 | Zn(2b) | 0.0 | 0.5 | 0.0 | |||
O(8j) | 0.26194 | 0.8246 | 0.24489 | ||||
O(4i) | 0.2613 | 0.0 | 0.76382 | ||||
CaZn3O4 | P2/C (unique axis b) | a = 5.8219 | Ca(2e) | 0.0 | 0.36660 | 0.75 | 40 |
b = 5.8332 | Zn(2e) | 0.0 | 0.87625 | 0.75 | |||
c = 5.0617 | Zn(2f) | 0.5 | 0.37016 | 0.75 | |||
β = 125.8119 | Zn(2f) | 0.5 | 0.87512 | 0.75 | |||
O(4g) | 0.74649 | 0.11137 | 0.76219 | ||||
O(4g) | 0.27035 | 0.36636 | 0.27462 | ||||
CaZnO2 | R-3M (Hexagonal axes) | a = b = 3.0269 | Ca(3b) | 0.66667 | 0.33333 | 0.83333 | 40 |
c = 13.9889 | Zn(3a) | 0.33333 | 0.66667 | 0.66667 | |||
O(6c) | 0.0 | 0.0 | 0.74247 |
