Information card for entry 1548821

Structure parameters

• Chemical name: Niobium(IV) oxide - HT
• Formula: Nb O2
• Calculated formula: Nb O2
• 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
• a: 4.8463 ± 0.0001 Å
• b: 4.8463 ± 0.0001 Å
• c: 3.0315 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 71.2 ± 0.003 ų
• Cell temperature: 1273 K
• Number of distinct elements: 2
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for all reflections: 0.043
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No