Crystal Lab › Prototype structures › Hexagonal
Sc(H₂O)₂[BP₂O₈]cdotH₂O
Hexagonal · space group P6522 (No. 179) · Pearson hP120
Symmetry elements and Wyckoff positions (interactive)
Sc(H₂O)₂[BP₂O₈]cdotH₂O in P6522
SettingUnit cell
- Lattice constants
- a = 9.575 Å, b = 9.575 Å, c = 15.815 Å; α = 90.00°, β = 90.00°, γ = 120.00°
- Cell volume
- 1255.7 ų
- Atoms in the conventional cell
- 120 (B 6, Sc 6, H 24, O 72, P 12)
- Formula units Z
- 6
- Pearson symbol
- hP120 — hexagonal / trigonal, primitive lattice, 120 atoms per conventional cell
- Symmetry operations
- 12 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| B1 | B | 6b | 6 | 0.8540 | 0.7081 | 0.7500 |
| Sc11 | Sc | 6b | 6 | 0.5552 | 0.1105 | 0.7500 |
| H2 | H | 12c | 12 | 0.4140 | 0.2690 | 0.7970 |
| H3 | H | 12c | 12 | 0.5610 | 0.3760 | 0.7920 |
| O4 | O | 12c | 12 | 0.4042 | 0.1711 | 0.4867 |
| O5 | O | 12c | 12 | 0.2063 | 0.0242 | 0.6029 |
| O6 | O | 12c | 12 | 0.5037 | 0.1436 | 0.6263 |
| O7 | O | 12c | 12 | 0.3777 | 0.3206 | 0.6112 |
| O8 | O | 12c | 12 | 0.4949 | 0.2919 | 0.7837 |
| O9 | O | 12c | 12 | 0.1795 | 0.1592 | 0.8528 |
| P10 | P | 12c | 12 | 0.3765 | 0.1687 | 0.5842 |
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 120 atoms drawn above are these sites multiplied by all 12 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
AB4C12D2E_hP120_179_b_2c_6c_c_b-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol hP120, then the space-group number 179, then the Wyckoff letters occupied by each element in turn (B: 6b; Sc: 6b; H: 12c; H: 12c; O: 12c; O: 12c; O: 12c; O: 12c; O: 12c; O: 12c; P: 12c). 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 AB4C12D2E_hP120_179_b_2c_6c_c_b-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.