Crystal Lab › Prototype structures › Orthorhombic
NaNb₆O₁₅F
Orthorhombic · space group Amm2 (No. 38) · Pearson oC46
Symmetry elements and Wyckoff positions (interactive)
NaNb₆O₁₅F in Amm2
SettingUnit cell
- Lattice constants
- a = 3.949 Å, b = 10.192 Å, c = 14.721 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 592.5 ų
- Atoms in the conventional cell
- 46 (Nb 12, O 30, F 2, Na 2)
- Formula units Z
- 2
- Pearson symbol
- oC46 — orthorhombic, base-centred lattice, 46 atoms per conventional cell
- Symmetry operations
- 8 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Nb3 | Nb | 2a | 2 | 0.0000 | 0.0000 | 0.0000 |
| Nb4 | Nb | 2a | 2 | 0.0000 | 0.0000 | 0.2142 |
| O7 | O | 2a | 2 | 0.0000 | 0.0000 | 0.8560 |
| O8 | O | 2a | 2 | 0.0000 | 0.0000 | 0.5190 |
| F1 | F | 2b | 2 | 0.5000 | 0.0000 | 0.0000 |
| Na2 | Na | 2b | 2 | 0.5000 | 0.0000 | 0.4040 |
| O9 | O | 2b | 2 | 0.5000 | 0.0000 | 0.2260 |
| Nb5 | Nb | 4d | 4 | 0.0000 | 0.3186 | 0.0620 |
| Nb6 | Nb | 4d | 4 | 0.0000 | 0.8153 | 0.8154 |
| O10 | O | 4d | 4 | 0.0000 | 0.1190 | 0.1050 |
| O11 | O | 4d | 4 | 0.0000 | 0.6330 | 0.8110 |
| O12 | O | 4d | 4 | 0.0000 | 0.8050 | 0.9470 |
| O13 | O | 4d | 4 | 0.0000 | 0.3510 | 0.1780 |
| O14 | O | 4e | 4 | 0.5000 | 0.3240 | 0.0500 |
| O15 | O | 4e | 4 | 0.5000 | 0.3230 | 0.3070 |
The multiplicity and the Wyckoff letter say how many copies of the site the group makes in one cell and on which kind of symmetry element the site sits; the 46 atoms drawn above are these sites multiplied by all 8 operations. Press Wyckoff under Colour to see the sites, and tick a symmetry element on the left to see which atoms lie on it.
How to read the label
ABC6D15_oC46_38_b_b_2a2d_2ab4d2e-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol oC46, then the space-group number 38, then the Wyckoff letters occupied by each element in turn (Nb: 2a; Nb: 2a; O: 2a; O: 2a; F: 2b; Na: 2b; O: 2b; Nb: 4d; Nb: 4d; O: 4d; O: 4d; O: 4d; O: 4d; O: 4e; O: 4e). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Other compounds with this structure
NaNb₆O₁₅(OH) <!--beginning with an
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry ABC6D15_oC46_38_b_b_2a2d_2ab4d2e-001 (M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017); D. Hicks et al., ibid. 161, S1 (2019) and 199, 110450 (2021); S. Eckert et al., ibid. 240, 112988 (2024)). Symmetry elements, Wyckoff assignment and the diagram are computed on this page from the group operations.