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Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory

Christina Biggs, Darren Oatley-Radcliffe Orcid Logo

Chemical Physics, Volume: 579, Start page: 112200

Swansea University Authors: Christina Biggs, Darren Oatley-Radcliffe Orcid Logo

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DOI (Published version): 10.1016/j.chemphys.2024.112200

Abstract

A plausible molecular structure for fully ordered Ice XI is proposed. A range of structures were generated by varying the lattice parameters along the trajectory of the observed Ice Ih/Ice XI phase transition and recording the energy-minimised Density Functional Theory structure (using the Perdew–Wa...

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Published in: Chemical Physics
ISSN: 0301-0104
Published: Elsevier BV 2024
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URI: https://cronfa.swan.ac.uk/Record/cronfa65493
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spelling v2 65493 2024-01-22 Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory 47f9d302a48f226e4a05f127f9160360 Christina Biggs Christina Biggs true false 6dfb5ec2932455c778a5aa168c18cffd 0000-0003-4116-723X Darren Oatley-Radcliffe Darren Oatley-Radcliffe true false 2024-01-22 CHEG A plausible molecular structure for fully ordered Ice XI is proposed. A range of structures were generated by varying the lattice parameters along the trajectory of the observed Ice Ih/Ice XI phase transition and recording the energy-minimised Density Functional Theory structure (using the Perdew–Wang 1991 functional) for each set of lattice parameters. These proposed structures were then fitted to the neutron data using GSAS-II to extract the goodness-of-fit. It is shown that the Rietveld refinement was insensitive to the OH bond length and the HOH bond angle. The refinement with the lowest value of Rw=6.038% gave OH bond lengths of 0.997(7)Å, 0.999(2)Å, 0.997(5)Å, HOH bond angles of 107.5 and 106.0, and OH...O hydrogen bond lengths of 1.77(4),1.75(2) and 1.75(1)Å. It is therefore apparent that the two crystallographically distinct water molecules have very similar molecular hydrogen bond parameters, which are close to that predicted by previous CASTEP PW91 DFT modelling. Journal Article Chemical Physics 579 112200 Elsevier BV 0301-0104 Ice XI, Rietveld refinement, Density functional theory 1 3 2024 2024-03-01 10.1016/j.chemphys.2024.112200 COLLEGE NANME Chemical Engineering COLLEGE CODE CHEG Swansea University SU Library paid the OA fee (TA Institutional Deal) CMBB acknowledges the sponsorship of the Royal Academy of Engineering, United Kingdom and the Royal Society of Chemistry for a Daphne Jackson Fellowship . CMBB also gratefully acknowledges the help of Dominic Fortes for assisting with the GSAS-II installation and providing the Ice XI neutron diffraction data from [3] data when it proved problematic to recover the [2] data. CMBB is also grateful for the use of the Supercomputing Wales facility and the helpful input of their support staff. 2024-03-20T16:56:33.9645494 2024-01-22T15:33:40.8039236 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Civil Engineering Christina Biggs 1 Darren Oatley-Radcliffe 0000-0003-4116-723X 2 65493__29461__702df421cfc14738a45da21b9969ac65.pdf 65493.VOR.pdf 2024-01-22T15:37:58.0376748 Output 4113676 application/pdf Version of Record true This is an open access article under the Creative Commons CC BY license. true eng http://creativecommons.org/licenses/by/4.0/
title Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
spellingShingle Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
Christina Biggs
Darren Oatley-Radcliffe
title_short Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
title_full Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
title_fullStr Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
title_full_unstemmed Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
title_sort Proposing a plausible molecular structure for Ice XI: A coupled study using Rietveld refinement and Density Functional Theory
author_id_str_mv 47f9d302a48f226e4a05f127f9160360
6dfb5ec2932455c778a5aa168c18cffd
author_id_fullname_str_mv 47f9d302a48f226e4a05f127f9160360_***_Christina Biggs
6dfb5ec2932455c778a5aa168c18cffd_***_Darren Oatley-Radcliffe
author Christina Biggs
Darren Oatley-Radcliffe
author2 Christina Biggs
Darren Oatley-Radcliffe
format Journal article
container_title Chemical Physics
container_volume 579
container_start_page 112200
publishDate 2024
institution Swansea University
issn 0301-0104
doi_str_mv 10.1016/j.chemphys.2024.112200
publisher Elsevier BV
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Civil Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Civil Engineering
document_store_str 1
active_str 0
description A plausible molecular structure for fully ordered Ice XI is proposed. A range of structures were generated by varying the lattice parameters along the trajectory of the observed Ice Ih/Ice XI phase transition and recording the energy-minimised Density Functional Theory structure (using the Perdew–Wang 1991 functional) for each set of lattice parameters. These proposed structures were then fitted to the neutron data using GSAS-II to extract the goodness-of-fit. It is shown that the Rietveld refinement was insensitive to the OH bond length and the HOH bond angle. The refinement with the lowest value of Rw=6.038% gave OH bond lengths of 0.997(7)Å, 0.999(2)Å, 0.997(5)Å, HOH bond angles of 107.5 and 106.0, and OH...O hydrogen bond lengths of 1.77(4),1.75(2) and 1.75(1)Å. It is therefore apparent that the two crystallographically distinct water molecules have very similar molecular hydrogen bond parameters, which are close to that predicted by previous CASTEP PW91 DFT modelling.
published_date 2024-03-01T16:56:29Z
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score 11.016235

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