Information card for entry 4519319

Structure parameters

• Formula: C2 Ca O5
• Calculated formula: C2 Ca O5
• Title of publication: Novel Calcium sp3 Carbonate CaC2O5-I4̅2d May Be a Carbon Host in Earth’s Lower Mantle
• Authors of publication: König, Jannes; Spahr, Dominik; Bayarjargal, Lkhamsuren; Gavryushkin, Pavel N.; Sagatova, Dinara; Sagatov, Nursultan; Milman, Victor; Liermann, Hanns-Peter; Winkler, Björn
• Journal of publication: ACS Earth and Space Chemistry
• Year of publication: 2022
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 73 - 80
• a: 6.994 ± 0.005 Å
• b: 6.994 ± 0.005 Å
• c: 9.897 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 484.1 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.1355
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for significantly intense reflections: 1.51
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.2905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No