Crystal Lab › Prototype structures › Tetragonal
NaZn[OH]₃ H₃NaO₃Zn
Tetragonal · space group P42bc (No. 106) · Pearson tP64
Symmetry elements and Wyckoff positions (interactive)
NaZn[OH]₃ in P42bc
SettingUnit cell
- Lattice constants
- a = 10.831 Å, b = 10.831 Å, c = 5.330 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 625.3 ų
- Atoms in the conventional cell
- 64 (H 24, Na 8, O 24, Zn 8)
- Formula units Z
- 8
- Pearson symbol
- tP64 — tetragonal, primitive lattice, 64 atoms per conventional cell
- Symmetry operations
- 8 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| H1 | H | 8c | 8 | 0.8360 | 0.6140 | 0.2000 |
| H2 | H | 8c | 8 | 0.5310 | 0.8450 | 0.1100 |
| H3 | H | 8c | 8 | 0.8580 | 0.8250 | 0.0800 |
| Na4 | Na | 8c | 8 | 0.5929 | 0.6204 | 0.0343 |
| O5 | O | 8c | 8 | 0.8146 | 0.6194 | 0.0688 |
| O6 | O | 8c | 8 | 0.5681 | 0.8298 | 0.1322 |
| O7 | O | 8c | 8 | 0.8669 | 0.9006 | 0.0636 |
| Zn8 | Zn | 8c | 8 | 0.6928 | 0.9432 | 0.0000 |
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 64 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
A3BC3D_tP64_106_3c_c_3c_c-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol tP64, then the space-group number 106, then the Wyckoff letters occupied by each element in turn (H: 8c; H: 8c; H: 8c; Na: 8c; O: 8c; O: 8c; O: 8c; Zn: 8c). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A3BC3D_tP64_106_3c_c_3c_c-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.