Crystal Lab › Prototype structures › Hexagonal
Sr[S₂O₆][H₂O]₄ O₁₀S₂Sr
Hexagonal · space group P64 (No. 172) · Pearson hP39
Symmetry elements and Wyckoff positions (interactive)
Sr[S₂O₆][H₂O]₄ in P64
SettingUnit cell
- Lattice constants
- a = 6.320 Å, b = 6.320 Å, c = 19.290 Å; α = 90.00°, β = 90.00°, γ = 120.00°
- Cell volume
- 667.3 ų
- Atoms in the conventional cell
- 39 (Sr 3, O 30, S 6)
- Formula units Z
- 3
- Pearson symbol
- hP39 — hexagonal / trigonal, primitive lattice, 39 atoms per conventional cell
- Symmetry operations
- 6 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Sr7 | Sr | 3a | 3 | 0.0000 | 0.0000 | 0.0000 |
| O1 | O | 6c | 6 | 0.9960 | 0.2530 | 0.7637 |
| O2 | O | 6c | 6 | 0.0150 | 0.2480 | 0.8897 |
| O3 | O | 6c | 6 | 0.6810 | 0.1920 | 0.8327 |
| O4 | O | 6c | 6 | 0.4480 | 0.1880 | 0.7047 |
| O5 | O | 6c | 6 | 0.4490 | 0.2500 | 0.9520 |
| S6 | S | 6c | 6 | 0.3730 | 0.0650 | 0.4953 |
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 39 atoms drawn above are these sites multiplied by all 6 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
A10B2C_hP39_172_5c_c_a-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol hP39, then the space-group number 172, then the Wyckoff letters occupied by each element in turn (Sr: 3a; O: 6c; O: 6c; O: 6c; O: 6c; O: 6c; S: 6c). 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 A10B2C_hP39_172_5c_c_a-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.