Information card for entry 1548823

Structure parameters

• Chemical name: Nickel carbonate
• Mineral name: Gaspeite
• Formula: C Ni O3
• Calculated formula: C Ni O3
• Title of publication: Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.
• Authors of publication: Zhao, Qing; Kulik, Heather J.
• Journal of publication: Journal of chemical theory and computation
• Year of publication: 2018
• Journal volume: 42
• Pages of publication: 4 - 5
• a: 4.6117 ± 0.0005 Å
• b: 4.6117 ± 0.0005 Å
• c: 14.735 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 271.4 ± 0.06 ų
• Number of distinct elements: 3
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.057
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No