Table 1 Lattice constants and atomic coordinates at 300 K for AN-IV’ at 30 GPa and AN-X at 60 GPa.
From: Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate
Phase | Structure | Parameters (Å, deg) | Atom | x | y | z |
|---|---|---|---|---|---|---|
AN-IV’ | P21/m | a = 5.1486 | H1 (4f) | 0.78565 | 0.93601 | 0.01331 |
b = 4.4716 | H2 (2e) | 0.46161 | 0.25000 | 0.13796 | ||
c = 4.4203 | H3 (2e) | 0.83446 | 0.75000 | 0.68607 | ||
β = 88.79 | N1 (2e) | 0.25484 | 0.25000 | 0.11423 | ||
N2 (2e) | 0.25041 | 0.75000 | 0.48957 | |||
O1 (2e) | 0.03931 | 0.75000 | 0.35393 | |||
O2 (2e) | 0.46085 | 0.75000 | 0.34953 | |||
O3 (2e) | 0.24448 | 0.75000 | 0.77631 | |||
AN-X | Pnma | a = 8.4855 | H1 (8d) | 0.99629 | 0.55463 | 0.81031 |
b = 4.1937 | H2 (4c) | 0.56297 | 0.25000 | 0.03352 | ||
c = 4.8746 | H3 (4c) | 0.82459 | 0.75000 | 0.81541 | ||
N1 (4c) | 0.56282 | 0.25000 | 0.24322 | |||
N2 (4c) | 0.74310 | 0.75000 | 0.24136 | |||
O1 (4c) | 0.67467 | 0.75000 | 0.46447 | |||
O2 (4c) | 0.66829 | 0.75000 | 0.02289 | |||
O3 (4c) | 0.89065 | 0.75000 | 0.23245 |
