Table 1.
Fractional atomic coordinates, fractional occupancies, order parameters, and isotropic atomic-displacement parameters (Uiso) of DCl-doped D2O ice XIX at 100 K and ~1.6 GPa and using the Pbcn structural model.
| Atom label | Atom type | x | y | z | Occupancy | Uiso*100 |
|---|---|---|---|---|---|---|
| D1 | D | 0.2428(9) | 0.1142(11) | 0.0299(6) | 0.5 | 1.199(32) |
| D2 | D | 0.8007(7) | 0.3621(12) | 0.0305(7) | 0.5 | 1.199(32) |
| D3 | D | 0.0673(7) | 0.2313(11) | 0.1053(8) | 0.5 | 1.199(32) |
| D4 | D | −0.0383(9) | 0.3205(11) | 0.0765(8) | 0.5 | 1.199(32) |
| D5 | D | 0.0849(7) | −0.0326(11) | 0.1278(8) | 0.5 | 1.199(32) |
| D6 | D | −0.1025(10) | 0.5366(11) | 0.1483(9) | 0.5 | 1.199(32) |
| D7 | D | 0.0454(9) | 0.8920(10) | 0.1885(7) | 0.5 | 1.199(32) |
| D8 | D | −0.0717(7) | 0.6720(10) | 0.2079(7) | 0.5 | 1.199(32) |
| D9 | D | 0.1860(9) | 0.2308(12) | 0.1868(7) | 0.5 | 1.199(32) |
| D10 | D | 0.8424(9) | 0.2873(13) | 0.2072(7) | 0.5 | 1.199(32) |
| O1 | O | 0.1502(5) | 0.1182(6) | 0.1022(5) | 1 | 0.657(33) |
| O2 | O | 0.8737(4) | 0.3726(6) | 0.1109(6) | 1 | 0.657(33) |
| O3 | O | 0 | 0.7349(12) | 0.25 | 1 | 1.421(33) |
The lattice constants are: a = 8.3966(3) Å, b = 5.4546(1) Å, and c = 8.3737(3) Å. Numbers in parentheses are statistical errors of the last significant digit of refined quantities.