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Ice Crystal Coordinates

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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 make occasional quantum tunneling to neighboring oxygen atoms producing transitory breakage of the 'ice rules'. As the time frame of diffraction studies are far greater than the timescale of these movements, the positions, given below, in the ice crystals are their vibrationally averaged positions (V-structures).

 

Ice crystal data
Crystal Ref. Space groupa Symmetry Cell length Cell angle
a b c α β γ

Hexagonal ice

H2O P63/mmc 194 4.4975 4.4975 7.3224 90 90 120

Cubic ice

H2O [1821] Fd bar3 m 227 6.358 6.358 6.358 90 90 90
D2O [1822] Fd bar3 m 227 6.353 6.353 6.353 90 90 90

Ice Isd

H2O [2304b] P3m1 156

 

         

Ice-two

H2O [384] R bar3 148

7.78

7.78 7.78 113.1 113.1 113.1

Ice-three

H2O [1823] P41212 224 6.73 6.73 6.83 90 90 90

Ice-four

H2O [387] R bar3 c 167 7.6 7.6 7.6 70.1 70.1 70.1

Ice-five

H2O [359] C2/c 15 9.22 7.54 10.35 90 109.2 90

Ice-six

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

Ice-seven

H2O [1226] Pn bar3 m 224 3.3 3.3 3.3 90 90 90

Ice-eight

D2O [362] I41/amd 141 4.449 4.449 6.413 90 90 90

Ice-nine

D2O [389] P41212 92 6.73 6.73 6.73 90 90 90

Ice-ten

H2O [719] Pn bar3 m   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] I bar4 2d 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] P bar1 2 6.2323 6.2438 5.7903 90.06 89.99 89.92
Ice-sixteen D2O [2252] Fd bar3 m 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 crystal data
Crystal Ref.

Unit cell

Atom Multiplicity Occupancy x fractional y fractional z fractional

Hexagonal ice

[1820] 4(H2O) O 1

H 1
H 2

4

4

12

100%

50%

50%

0.33333

0.33333

0.45095

0.66667 

0.66667

0.90190 

0.06140

0.19640

0.01790

Cubic ice

[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

Ice-two

[384] 12(H2O)

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

Ice-three

[1823] 12(H2O)

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

Ice-four

[387] 16(H2O)

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

Ice-five

[359] 28(H2O)

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)

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

Ice-seven

[1226] 2(H2O)

O 1

H 1

2

8

100%

50%

0

0.17

0

0.17

0

0.17

Ice-eight

[362] 8(D2O)

O 1

D 1

8

16

100%

50%

0

0

0.25

0.4256

0.1106

0.2011

Ice-nine

[389] 12(D2O)

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

Ice-ten

[719] 2(H2O)

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)

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)

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)

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)

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)

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)

 

 

 

 

 

 

 

Ice-seventeen [2796] 6 (D2O)

 

 

 

 

 

 

 

 


Footnotes

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 21 January, 2017


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