Crystal Lab › Prototype structures › Hexagonal
KCsMoP₂O₉
Hexagonal · space group P65 (No. 170) · Pearson hP84
Symmetry elements and Wyckoff positions (interactive)
KCsMoP₂O₉ in P65
SettingUnit cell
- Lattice constants
- a = 8.446 Å, b = 8.446 Å, c = 21.998 Å; α = 90.00°, β = 90.00°, γ = 120.00°
- Cell volume
- 1359.0 ų
- Atoms in the conventional cell
- 84 (Cs 6, K 6, Mo 6, O 54, P 12)
- Formula units Z
- 6
- Pearson symbol
- hP84 — hexagonal / trigonal, primitive lattice, 84 atoms per conventional cell
- Symmetry operations
- 6 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Cs1 | Cs | 6a | 6 | 0.4925 | 0.5050 | 0.1599 |
| K2 | K | 6a | 6 | 0.0527 | 0.0309 | 0.0742 |
| Mo3 | Mo | 6a | 6 | 0.4780 | 0.5045 | 0.3415 |
| O4 | O | 6a | 6 | 0.5378 | 0.6775 | 0.2917 |
| O5 | O | 6a | 6 | 0.4126 | 0.3247 | 0.2935 |
| O6 | O | 6a | 6 | 0.2973 | 0.0604 | 0.1624 |
| O7 | O | 6a | 6 | 0.1756 | 0.7332 | 0.1880 |
| O8 | O | 6a | 6 | 0.3038 | 0.8486 | 0.0826 |
| O9 | O | 6a | 6 | 0.5004 | 0.9204 | 0.1757 |
| O10 | O | 6a | 6 | 0.8069 | 0.9611 | 0.1575 |
| O11 | O | 6a | 6 | 0.7659 | 0.2265 | 0.1896 |
| O12 | O | 6a | 6 | 0.6783 | 0.0991 | 0.0841 |
| P13 | P | 6a | 6 | 0.7006 | 0.0553 | 0.1492 |
| P14 | P | 6a | 6 | 0.3123 | 0.8975 | 0.1497 |
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 84 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
ABCD9E2_hP84_170_a_a_a_9a_2a-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol hP84, then the space-group number 170, then the Wyckoff letters occupied by each element in turn (Cs: 6a; K: 6a; Mo: 6a; O: 6a; O: 6a; O: 6a; O: 6a; O: 6a; O: 6a; O: 6a; O: 6a; O: 6a; P: 6a; P: 6a). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Other compounds with this structure
KCsWP₂O₉ <!--beginning with an
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry ABCD9E2_hP84_170_a_a_a_9a_2a-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.