Structure of ice VII with Hirshfeld atom refinement
In the refinement of the crystal structures of ice, the best results obtained so far have been with neutron diffraction because the most troublemaking aspects are the hydrogen atoms. In nine out of twenty ice structures, the hydrogen atoms are disordered, which makes proper refinement more difficult...
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International Union of Crystallography
2025-05-01
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| Series: | IUCrJ |
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| Online Access: | https://journals.iucr.org/paper?S2052252525002581 |
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| author | Roman Gajda Michał Chodkiewicz Dongzhou Zhang Phuong Nguyen Vitali Prakapenka Krzysztof Wozniak |
| author_facet | Roman Gajda Michał Chodkiewicz Dongzhou Zhang Phuong Nguyen Vitali Prakapenka Krzysztof Wozniak |
| author_sort | Roman Gajda |
| collection | DOAJ |
| description | In the refinement of the crystal structures of ice, the best results obtained so far have been with neutron diffraction because the most troublemaking aspects are the hydrogen atoms. In nine out of twenty ice structures, the hydrogen atoms are disordered, which makes proper refinement more difficult. In our previous paper describing the structure of ice VI we proved that, using Hirshfeld atom refinement (HAR) based on synchrotron X-ray data, it is possible to obtain results comparable with those from neutron experiments. In this work, we investigate another structure of high-pressure disordered ice, cubo-ice (ice VII). Single crystals of cubo-ice were grown under pressure in diamond anvil cells. X-ray diffraction measurements were conducted at a synchrotron source facility (APS, University of Chicago, USA) as well as on our regular in-house laboratory diffractometer with Ag radiation. The data collected were further refined with HAR. Comparison of the structural parameters obtained with those derived from neutron diffraction showed very good agreement in terms of bond lengths and fairly good agreement in terms of hydrogen atom ADPs. We were also able to perform unconstrained refinements with various split-atom models. |
| format | Article |
| id | doaj-art-69cf6862759847f8b90892cf28155c69 |
| institution | Kabale University |
| issn | 2052-2525 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj-art-69cf6862759847f8b90892cf28155c692025-08-20T03:48:31ZengInternational Union of CrystallographyIUCrJ2052-25252025-05-0112328829410.1107/S2052252525002581lt5074Structure of ice VII with Hirshfeld atom refinementRoman Gajda0Michał Chodkiewicz1Dongzhou Zhang2Phuong Nguyen3Vitali Prakapenka4Krzysztof Wozniak5Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandGeoSoilEnviroCARS, University of Chicago, 9700 S. Cass Avenue, Argonne, IL 60439, USAGeoSoilEnviroCARS, University of Chicago, 9700 S. Cass Avenue, Argonne, IL 60439, USAGeoSoilEnviroCARS, University of Chicago, 9700 S. Cass Avenue, Argonne, IL 60439, USABiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandIn the refinement of the crystal structures of ice, the best results obtained so far have been with neutron diffraction because the most troublemaking aspects are the hydrogen atoms. In nine out of twenty ice structures, the hydrogen atoms are disordered, which makes proper refinement more difficult. In our previous paper describing the structure of ice VI we proved that, using Hirshfeld atom refinement (HAR) based on synchrotron X-ray data, it is possible to obtain results comparable with those from neutron experiments. In this work, we investigate another structure of high-pressure disordered ice, cubo-ice (ice VII). Single crystals of cubo-ice were grown under pressure in diamond anvil cells. X-ray diffraction measurements were conducted at a synchrotron source facility (APS, University of Chicago, USA) as well as on our regular in-house laboratory diffractometer with Ag radiation. The data collected were further refined with HAR. Comparison of the structural parameters obtained with those derived from neutron diffraction showed very good agreement in terms of bond lengths and fairly good agreement in terms of hydrogen atom ADPs. We were also able to perform unconstrained refinements with various split-atom models.https://journals.iucr.org/paper?S2052252525002581hirshfeld atom refinementcubo-iceice vii structureanisotropic displacement parameters |
| spellingShingle | Roman Gajda Michał Chodkiewicz Dongzhou Zhang Phuong Nguyen Vitali Prakapenka Krzysztof Wozniak Structure of ice VII with Hirshfeld atom refinement IUCrJ hirshfeld atom refinement cubo-ice ice vii structure anisotropic displacement parameters |
| title | Structure of ice VII with Hirshfeld atom refinement |
| title_full | Structure of ice VII with Hirshfeld atom refinement |
| title_fullStr | Structure of ice VII with Hirshfeld atom refinement |
| title_full_unstemmed | Structure of ice VII with Hirshfeld atom refinement |
| title_short | Structure of ice VII with Hirshfeld atom refinement |
| title_sort | structure of ice vii with hirshfeld atom refinement |
| topic | hirshfeld atom refinement cubo-ice ice vii structure anisotropic displacement parameters |
| url | https://journals.iucr.org/paper?S2052252525002581 |
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