In ice crystals, the oxygen atoms vibrate around their averaged position, and the hydrogen atoms vibrate with even greater amplitude (due to their light mass). Hydrogen atoms also achieve occasional quantum tunneling to neighboring oxygen atoms producing a transitory breakage of the 'ice rules'. As the time frame of diffraction studies is far greater than the timescale of these movements, the positions in the ice crystals, given below, are their vibrationally averaged positions (V-structures).
| Crystal | Ref. | Space group a | Symmetry | Cell length | Cell angle | |||||
| a | b | c | α | β | γ | |||||
| H2O | [1820] |
P63/mmc | 194 | 4.4975 | 4.4975 | 7.3224 | 90 | 90 | 120 | |
| H2O | [1821] |  |
227 | 6.358 | 6.358 | 6.358 | 90 | 90 | 90 | |
| D2O | [1822] | |
227 | 6.353 | 6.353 | 6.353 | 90 | 90 | 90 | |
| H2O | [2304b] | P3m1 | 156 |
|
||||||
| H2O | [384] |  |
148 | 7.78 |
7.78 | 7.78 | 113.1 | 113.1 | 113.1 | |
| H2O | [1823] | P41212 | 224 | 6.73 | 6.73 | 6.83 | 90 | 90 | 90 | |
| H2O | [387] |  |
167 | 7.6 | 7.6 | 7.6 | 70.1 | 70.1 | 70.1 | |
| H2O | [359] | C2/c | 15 | 9.22 | 7.54 | 10.35 | 90 | 109.2 | 90 | |
| H2O | [1824] | P42/nmc | 137 | 6.27 | 6.27 | 5.79 | 90 | 90 | 90 | |
| D2O | [360] | P42/nmc | 137 | 6.1812 | 6.1812 | 5.698 | 90 | 90 | 90 | |
| H2O | [1226] |  |
224 | 3.3 | 3.3 | 3.3 | 90 | 90 | 90 | |
| D2O | [362] | I41/amd | 141 | 4.449 | 4.449 | 6.413 | 90 | 90 | 90 | |
| D2O | [389] | P41212 | 92 | 6.73 | 6.73 | 6.73 | 90 | 90 | 90 | |
| H2O | [719] | |
2.78 | 2.78 | 2.78 | 90 | 90 | 90 | ||
| Ice-eleven | D2O | [388] | Cmc21 | 36 | 4.5019 | 7.7978 | 7.328 | 90 | 90 | 90 |
|---|---|---|---|---|---|---|---|---|---|---|
| Ice-twelve | D2O | [82] |  |
122 | 8.304 | 8.304 | 4.024 | 90 | 90 | 90 |
| Ice-thirteen | D2O | [1002] | P21/a | 14 | 9.2417 | 7.4724 | 10.297 | 90 | 109.6873 | 90 |
| Ice-fourteen | D2O | [1002] | P212121 | 19 | 8.3499 | 8.1391 | 4.0825 | 90 | 90 | 90 |
| Ice-fifteen | D2O | [1582] |  |
2 | 6.2323 | 6.2438 | 5.7903 | 90.06 | 89.99 | 89.92 |
| Ice-sixteen | D2O | [2252] | |
227 | 17.51 | 17.51 | 17.51 | 90 | 90 | 90 |
| Ice-seventeen | D2O | [2796] | P6122 | 6.3305 | 6.3305 | 6.0580 | 90 | 90 | 120 | |
| Ice-eighteen | H2O | [3604] | Fm3m | 225 | 3.4 | 3.4 | 3.4 | 90 | 90 | 90 |
| Ice-nineteen | D2O | [3987] |  |
8.619 | 8.6194 | 5.5930 | 90 | 90 | 90 | |
| Crystal | Ref. | Unit cell |
Bond [3869] Angle(°) Length(Å) |
Atom | Multiplicity | Occupancy | x fractional | y fractional | z fractional | |
| [1820] | 4(H2O) | 109.34-109.57 | 0.999-1.001 | O 1
H 1 |
4 4 12 |
100% 50% 50% |
0.33333 0.33333 0.45095 |
0.66667 0.66667 0.90190 |
0.06140 0.19640 0.01790 |
|
| [1821] | 8(H2O) | O 1 | 8 | 100% | 0 | 0 | 0 | |||
| Cubic ice | [1822] | 8(D2O) |
O 1 D 1 |
8 32 |
100% 50% |
0 0.092 |
0 0.092 |
0 0.092 |
||
| [384] | 12(H2O) | 82.40-99.88 | 1.007-1.023 | O 1 O 2 H 1 H 2 H 3 H 4 |
6 6 6 6 6 6 |
100% 100% 100% 100% 100% 100% |
0.273 0.478 0.165 0.413 0.719 0.741 |
0.024 0.75 0.069 0.205 0.401 0.203 |
0.854 0.332 0.81 0.997 0.395 0.36 |
|
| [1823] | 12(H2O) | 74.00-132.00 | 0.915-0.958 | O 1 O 2 H 1 H 2 H 3 |
8 4 8 8 8 |
100% 100% 100% 100% 100% |
0.1096 0.3932 0.997 0.107 0.296 |
0.3016 0.3932 0.322 0.162 0.354 |
0.2873 0 215 0.288 0.095 |
|
| [387] | 16(H2O) | 89.69-118.32 | 0.840-1.079 | O 1 O 2 H 1 H 2 H 3 H 4 H 5 H 6 |
12 4 4 12 12 12 12 12 |
100% 100% 50% 50% 50% 50% 50% 50% |
0.3804 0.0855 0.03 0.14 0.21 0.3 0.22 0.28 |
0.8891 0.0855 0.03 0.18 0.33 0.99 0.11 0.41 |
O.7604 0.0855 0.03 0.01 0.9 0.72 0.66 0.98 |
|
| [359] | 28(H2O) | 82.33-126.09 | 0.984-1.063 | O 1 O 2 O 3 O 4 H 1 H 2 H 3 H 4 H 5 H 6 H 7 H 8 H 9 H 10 H 12 H 13 H 14 |
4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 |
100% 100% 100% 100% 50% 50% 50% 50% 50% 50% 50% 50% 50% 50% 50% 50% 50% 50% |
0.25 0.4629 0.2751 0.3993 0.33 0.26 0.39 0.38 0.44 0.56 0.27 0.37 0.32 0.19 0.42 0.29 0.36 0.47 |
0.8153 0.0565 0.6525 0.3596 0.9 0.76 0.97 0.09 0.17 0.98 0.71 0.58 0.73 0.62 0.25 0.36 0.29 0.46 |
0 0.1544 0.2477 0.9854 0.06 0.09 0.1 0.19 0.09 0.19 0.16 0.28 0.33 0.28 0.05 0 0.9 0 |
|
| Ice-six | [1824] | 10(H2O) | 97.97-115.51 | 0.937-0.986 | O 1 O 2 |
8 2 |
100% 100% |
O O |
0.276 0 |
0.382 0 |
| Ice-six | [360] | 10(D2O) | O 1 O 2 D 1 D 2 D 3 D 4 |
2 8 8 8 8 16 |
100% 100% 50% 50% 50% 50% |
0.75 0.75 0.75 0.75 0.75 0.1325 |
0.25 0.5295 0.4628 0.3703 0.6872 0.5307 |
0.75 0.1339 0.9863 0.863 0.1248 0.7844 |
||
| [1226] | 2(H2O) | 109.42 | 0.943 | O 1 H 1 |
2 8 |
100% 50% |
0 0.17 |
0 0.17 |
0 0.17 |
|
| [362] | 8(D2O) | 106.80 | 0.973 | O 1 D 1 |
8 16 |
100% 50% |
0 0 |
0.25 0.4256 |
0.1106 0.2011 |
|
| [389] | 12(D2O) | 97.86 | 0.915-0.958 | O 1 O 2 D 1 D 2 D 3 D 4 D 5 D 6 |
8 4 8 8 8 8 8 8 |
100% 1005 94.9% 96.6% 96.6% 3.4% 5.1% 34% |
0.1092 0.3926 0.9876 0.1138 0.3002 0.218 0.1344 0.3687 |
0.3015 0.3926 0.3321 0.1577 0.3594 0.3289 0.393 0.549 |
0.2858 0 0.2137 0.2968 0.1057 0.181 0.3866 0.9784 |
|
| [719] | 2(H2O) | 109.48 | 1.180 | O 1 O 2 H 1 H 2 H 3 H 4 |
1 1 1 1 1 1 |
100% 100% 100% 100% 100% 100% |
0 0.5 0.25 0.75 0.75 0.25 |
0 0.5 0.25 0.75 0.25 0.75 |
0 0.5 0.25 0.25 0.75 0.75 |
|
| Ice-eleven | [388] | 8(D2O) | 109.42-109.45 | 0.961 | O 1 O 2 D 1 D 2 D 3 |
4 4 4 4 8 |
100% 100% 100% 100% 100% |
0 0.5 0 0 0.6766 |
0.6648 0.8255 0.6636 0.5363 0.7748 |
0.631 0.9369 0.1963 0.0183 0.9817 |
|---|---|---|---|---|---|---|---|---|---|---|
| Ice-twelve | [82] | 12(D2O) | 100.70-119.20 | 0.917-0.988 | O 1 O 2 D 1 D 2 D 3 |
4 8 16 16 16 |
100% 100% 50% 50% 50% |
0 0.3643 0.0419 0.2922 0.4202 |
0 0.25 0.0871 0.2181 0.3327 |
0 0.125 0.866 0.309 0.2226 |
| Ice-thirteen | [1002] | 28(D2O) | 100.25-109.31 | 0.938-1.004 | O 1 O 2 O 3 O 4 O 5 O 6 O 7 D 1 D 2 D 3 D 4 D 5 D 6 D 7 D 8 D 9 D 10 D 11 D 12 D 13 D 14 |
4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 |
100% 100% 100% 100% 100% 100% 100% 99.1% 94.3% 95.2% 96.8% 97.4% 103.7% 101.5% 89.6% 101.5% 101.4% 93.8% 91.6% 92% 91.1% |
0.2541 0.4771 0.0503 0.2613 0.2113 0.4147 0.1245 0.3444 0.2458 0.1074 0.482 0.5763 0.9486 0.2372 0.3043 0.1708 0.3072 0.0781 0.325 0.3823 0.0509 |
0.5629 0.7992 0.8082 0.4045 0.4029 0.1103 0.1142 0.6427 0.4942 0.7187 0.9075 0.7499 0.7508 0.4543 0.4904 0.3555 0.3737 0.0194 0.1374 0.0496 0.2082 |
0.2517 0.4089 0.0941 0.4992 0.0034 0.2336 0.2643 0.3008 0.3299 0.1563 0.3558 0.4437 0.0478 0.0989 0.5777 0.5137 0.9904 0.1989 0.2554 0.1467 0.2548 |
| Ice-fourteen | [1002] | 12(D2O) | 98.29-108.49 | 1.001-1.083 | O 1 O 2 O 3 D 1 D 2 D 3 D 4 D 5 D 6 D 7 D 8 |
4 4 4 4 4 4 4 4 4 4 4 |
100% 100% 100% 40.7% 62% 100% 100% 100% 59.3% 38% 100% |
0.0059 0.6308 0.2525 0.0557 0.5275 0.092 0.7895 0.734 0.4111 0.9018 0.8472 |
0.2568 0.9922 0.8858 0.3284 0.841 0.2056 0.9679 0.463 0.579 0.1018 0.3248 |
0.1304 0.2485 0.0063 0.9845 0.4684 0.2671 0.8954 0.3225 0.3625 0.8552 0.401 |
| Ice-fifteen | [1582 ] | 10(D2O) | 94.21-107.62 | 0.887-1.115 | O 1 O 2 O 3 O 4 O 5 D 1 D 2 D 3 D 4 D 5 D 6 D 7 D 8 D 9 D 10 |
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 |
100% 100% 100% 100% 100% 85.3% 81.9% 79.4% 90.1% 61.6% 85.3% 80.4% 92.6% 58.1% 63.4% |
0.275 0.2351 0.2474 0.961 0.5254 0.4507 0.0279 0.2616 0.2349 0.2844 0.6784 0.3679 0.3866 0.1413 0.0434 |
0.2515 0.5201 0.9667 0.2394 0.2715 0.2611 0.2755 0.3493 0.1184 0.6761 0.2568 0.4559 0.0134 0.0444 0.3439 |
0.2465 0.6193 0.6206 0.875 0.8428 0.0172 0.0046 0.3728 0.3358 0.6384 0.8845 0.7073 0.6779 0.7009 0.7612 |
| Ice-sixteen | [2252] | 136 (D2O) | 106.57 | 0.993 |
|
|
|
|
|
|
| Ice-seventeen | [2796] | 6 (D2O) | 108.60-113.10 | 1.006-1.023 |
|
|
|
|
|
|
| Ice-eighteen | [3604] | 4 (H2O) | O 1 O 2 O 3 O 4 |
1 1 1 1 |
100% 100% 100% 100% |
0 0.5 0.5 0 |
0 0.5 0 0.5 |
0 0 0.5 0.5 |
||
| Ice-nineteen | [3987] | 10 (D2O | O 1 O 2 O 3 O 4 O 5 O 6 O 7 |
1 1 1 1 1 1 1 |
100% 100% 100% 100% 100% 100% 100% |
0 0.5 0 0.1399 0.1386 0.3619 0.3599 |
0 0.5 0.5 0.1411 0.3566 0.3608 0.1398 |
0.5 0.5 -0.0023 0.1295 0.6114 0.1239 0.6233 |
||
a The initial letter describes the lattice points: P primitive ( lattice points on the cell corners only), I body-centered (from the German "Innenzentriert"), F face-centered (from the German "Flächenzentriert"), A lattice points centered on A faces only, B centered on B faces only, C centered on C faces only, R rhombohedral (lattice points on the cell corners with two additional points along the longest body diagonal). [Back]
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This page was established in 2012 and last updated by Martin Chaplin on 12 September, 2021
