Crystal Lab › Prototype structures › Cubic
PCN-20 [C₁₄CuO(H₂O)₄]
Cubic · space group F432 (No. 209) · Pearson cF1344
Symmetry elements and Wyckoff positions (interactive)
PCN-20 [C₁₄CuO(H₂O)₄] in F432
SettingUnit cell
- Lattice constants
- a = 37.230 Å, b = 37.230 Å, c = 37.230 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 51603.5 ų
- Atoms in the conventional cell
- 1344 (Cu 48, O 240, C 672, H 384)
- Formula units Z
- 48
- Pearson symbol
- cF1344 — cubic, face-centred lattice, 1344 atoms per conventional cell
- Symmetry operations
- 96 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Cu8 | Cu | 48g | 48 | 0.0000 | 0.2258 | 0.2258 |
| O13 | O | 48g | 48 | 0.0000 | 0.1840 | 0.1840 |
| C1 | C | 96j | 96 | 0.1859 | 0.7878 | 0.4218 |
| C2 | C | 96j | 96 | 0.1965 | 0.8177 | 0.4020 |
| C3 | C | 96j | 96 | 0.1766 | 0.8289 | 0.3727 |
| C4 | C | 96j | 96 | 0.1447 | 0.8106 | 0.3632 |
| C5 | C | 96j | 96 | 0.1335 | 0.7808 | 0.3836 |
| C6 | C | 96j | 96 | 0.1543 | 0.7696 | 0.4126 |
| C7 | C | 96j | 96 | 0.2074 | 0.7754 | 0.4524 |
| H10 | H | 96j | 96 | 0.1638 | 0.6861 | 0.4845 |
| H11 | H | 96j | 96 | 0.1120 | 0.7684 | 0.3776 |
| H12 | H | 96j | 96 | 0.1469 | 0.7494 | 0.4264 |
| H9 | H | 96j | 96 | 0.2176 | 0.8305 | 0.4087 |
| O14 | O | 96j | 96 | 0.1951 | 0.7471 | 0.4639 |
| O15 | O | 96j | 96 | 0.2349 | 0.7917 | 0.4595 |
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 1344 atoms drawn above are these sites multiplied by all 96 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
A14BC8D5_cF1344_209_7j_g_4j_g2j-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cF1344, then the space-group number 209, then the Wyckoff letters occupied by each element in turn (Cu: 48g; O: 48g; C: 96j; C: 96j; C: 96j; C: 96j; C: 96j; C: 96j; C: 96j; H: 96j; H: 96j; H: 96j; H: 96j; O: 96j; O: 96j). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Note: PCN-20.
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A14BC8D5_cF1344_209_7j_g_4j_g2j-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.