Information card for entry 2022902

Structure parameters

• Common name: meyerhofferite
• Formula: B3 Ca H7 O9
• Calculated formula: B3 Ca O9
• Title of publication: Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)
• Authors of publication: Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 940 - 945
• a: 6.478 ± 0.003 Å
• b: 8.0733 ± 0.0002 Å
• c: 6.3923 ± 0.0002 Å
• α: 89.972 ± 0.003°
• β: 103.3 ± 0.01°
• γ: 86.857 ± 0.009°
• Cell volume: 324.82 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 1 K
• Cell measurement pressure: 2950000 kPa
• Ambient diffracton pressure: 2950000 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for significantly intense reflections: 3.48
• Goodness-of-fit parameter for all reflections included in the refinement: 3.35
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41066 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes