Information card for entry 2107993

Structure parameters

• Formula: Al7.62 Ca18.1 Fe2.55 Mg0.63 Na0.9 O78 Si18 Ti2.2
• Calculated formula: Al7.616 Ca18.104 Fe2.576 Mg0.616 Na0.896 O78 Si18 Ti2.192
• Title of publication: Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan
• Authors of publication: Aksenov, Sergey M.; Chukanov, Nikita V.; Rusakov, Vyacheslav S.; Panikorovskii, Taras L.; Rastsvetaeva, Ramiza K.; Gainov, Ramil R.; Vagizov, Farit G.; Lyssenko, Konstantin A.; Belakovskiy, Dmitry I.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 744 - 752
• a: 15.5326 ± 0.0002 Å
• b: 15.5326 ± 0.0002 Å
• c: 11.804 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2847.85 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes