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Could anyone please tell me where I could find the the structure of cubic ice (ice Ic) as a CIF file?

I have been searching the cambridge structural database using "H2O", "water", "dihyrogen oxide" and "ice" as search key words, but cannot find anything!

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  • $\begingroup$ I don't have access to CCSD from home. Sounds more like a problem in how you're searching. Nevertheless, ICSD has it. If you perform an advanced search "Structure Type" search, it's "H2O(Ic)" as a pre-defined structure. There should be a few hits. $\endgroup$ – Geoff Hutchison Jun 18 '15 at 3:14
  • $\begingroup$ Ok, thanks. I did that, but it doesn't look like any of the files have the hydrogens attached. Do you know where I could find the file with the hydrogens included? One of the files ( Neutron-diffraction study of ice polymorphs. III. Ice Ic) seems to have three hydrogens attached to each oxygen. $\endgroup$ – user3225087 Jun 18 '15 at 18:05
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    $\begingroup$ CCSD is probably wrong place for the search. It's organic DB, e.g. the molecule should have at least one C-H bond. Of course there are some exceptions but you will not find a lot of unsubstituted-boranes there either. $\endgroup$ – Kris_R Aug 27 '15 at 9:41
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One resource you can use is the Crystallography Open Database. Search for structures with two elements O and H, and named “ice”. You will then find several experimental structures for cubic ice:

COD results for cubic ice

with downloadable structure files in CIF format: 1, 2. These were done from X-ray diffraction studies and only feature heavy atoms (oxygen) positions.


Although I could not find in any open database a CIF file for cubic ice with hydrogen positions, it is easy to make one. From the paper “High-resolution neutron powder diffraction study of ice Ic”, Le Journal de Physique Colloques, 48.C1 (1987), C1-631:

enter image description here

you can create the CIF file yourself:

data_Ice_Ic
_audit_creation_method         'generated by CrystalMaker 9.2.7'
_publ_section_comment
;
Chemical formula (sum): H2 O

Systematic name: H2 O

Crystal structure data from: W.F. Kuhs, D.V. Bliss, J.L. Finney,  High-resolution neutron powder diffraction study of ice Ic, Journal de Physique Colloques, 1987, 48, C1-631

;
_cell_length_a                   6.358(3)
_cell_length_b                   6.358(3)
_cell_length_c                   6.358(3)
_cell_angle_alpha               90.000(0)
_cell_angle_beta                90.000(0)
_cell_angle_gamma               90.000(0)

_symmetry_space_group_name_H-M     'F 41/d -3 2/m'
_symmetry_Int_Tables_number         227
_symmetry_cell_setting             cubic
loop_
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loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    H1    H  0.5000      0.4670(19) 0.4670(19)  0.4670(19)
    O1    O  1.0000      0.3750     0.3750      0.3750
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  • $\begingroup$ If you see the subsequent comment, this actually didn't answer the OP question - the files in the COD don't place the hydrogens, only the oxygens. To my knowledge, there are no open CIF files for cubic ice with hydrogens present. $\endgroup$ – Geoff Hutchison Aug 9 '16 at 15:11
  • $\begingroup$ @GeoffHutchison but protons are disordered in cubic ice… so if you had hydrogens present they wouldn't be in crystallographic sites with full occupancy anyway $\endgroup$ – F'x Aug 9 '16 at 15:15
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    $\begingroup$ Indeed. I remember some sort of chat with the OP, since CCSD does have a neutron-diffraction structure with disordered protons (and IIRC the occupancies?). That was sufficient once the occupancies were clarified, but the COD structure was problematic, since you have to guess O-H bond lengths and occupancies. $\endgroup$ – Geoff Hutchison Aug 9 '16 at 15:19
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    $\begingroup$ @GeoffHutchison I've made a CIF file from a 1987 neutron paper, and I've added it to the answer, in case it can help someone in the future $\endgroup$ – F'x Aug 9 '16 at 16:29

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