Information card for entry 3000611

Structure parameters

• Common name: Water
• Chemical name: Oxidane
• Formula: H2 O
• Calculated formula: O
• Title of publication: Multiple freezing–melting pathways of high-density ice through ice XXI phase at room temperature
• Authors of publication: Lee, Yun-Hee; Kim, Jin Kyun; Kim, Yong-Jae; Kim, Minju; Cho, Yong Chan; Husband, Rachel J.; Strohm, Cornelius; Ehrenreich-Petersen, Emma; Glazyrin, Konstantin; Laurus, Torsten; Graafsma, Heinz; Bauer, Robert P. C.; Lehmkühler, Felix; Appel, Karen; Konôpková, Zuzana; Tang, Minxue; Dwivedi, Anand Prashant; Sztuck-Dambietz, Jolanta; Randolph, Lisa; Buakor, Khachiwan; Humphries, Oliver; Baehtz, Carsten; Eklund, Tobias; Mohrbach, Lisa Katharina; Mondal, Anshuman; Marquardt, Hauke; O Bannon, Earl Francis; Amann-Winkel, Katrin; Yoo, Choong-Shik; Zastrau, Ulf; Liermann, Hanns-Peter; Nada, Hiroki; Lee, Geun Woo
• Journal of publication: Nature Materials
• Year of publication: 2025
• Pages of publication: 1
• a: 20.1966 ± 0.0016 Å
• b: 20.1966 ± 0.0016 Å
• c: 7.8912 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3218.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2678
• Weighted residual factors for all reflections included in the refinement: 0.3422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.2896 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No