Table 2. Comparison of Calculated and Experimental OTA AH Lattice Parameters.
| phase | T/K | a/Å | b/Å | c/Å | α/deg | β/deg | γ/deg | V/Å3 |
|---|---|---|---|---|---|---|---|---|
| A1a | 0 | 5.456 | 5.964 | 9.043 | 95.41 | 94.28 | 97.18 | 289.5 |
| AHs1b | RT | 5.643(2) | 5.906(3) | 9.069(6) | 97.89(2) | 97.32(4) | 97.00(2) | 294.0(3) |
| AHs2b | RT | 5.595(1) | 5.899(1) | 9.136(2) | 98.17(<1) | 96.91(<1) | 96.91(<1) | 293.5(1) |
| AHs3b | RT | 5.557(1) | 5.887(1) | 9.198(2) | 97.01(<1) | 96.63(<1) | 96.43(<1) | 293.5(1) |
Computationally generated structure.
Derived from indexing PXRD patterns.