Information card for entry 4349846

Structure parameters

• Chemical name: datolite
• Formula: B Ca H O5 Si
• Calculated formula: B Ca H O5 Si
• Title of publication: Pentacoordinated silicon in the high-pressure modification of datolite, CaBSiO4(OH)
• Authors of publication: Gorelova, Liudmila A.; Pakhomova, Anna S.; Aprilis, Georgios; Dubrovinsky, Leonid S.; Krivovichev, Sergey V.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1653
• a: 4.787 ± 0.003 Å
• b: 7.564 ± 0.0003 Å
• c: 9.6012 ± 0.0005 Å
• α: 90°
• β: 90.283 ± 0.013°
• γ: 90°
• Cell volume: 347.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.2896 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No