Crystal Lab › Prototype structures › Orthorhombic
Mo₁₇O₄₇
Orthorhombic · space group Pba2 (No. 32) · Pearson oP128
Symmetry elements and Wyckoff positions (interactive)
Mo₁₇O₄₇ in Pba2
SettingUnit cell
- Lattice constants
- a = 21.610 Å, b = 19.630 Å, c = 3.951 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 1676.0 ų
- Atoms in the conventional cell
- 128 (Mo 34, O 94)
- Formula units Z
- 2
- Pearson symbol
- oP128 — orthorhombic, primitive lattice, 128 atoms per conventional cell
- Symmetry operations
- 4 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Mo1 | Mo | 2a | 2 | 0.0000 | 0.0000 | 0.5790 |
| O10 | O | 2a | 2 | 0.0000 | 0.0000 | 0.0330 |
| Mo2 | Mo | 4c | 4 | 0.0240 | 0.2613 | 0.5860 |
| Mo3 | Mo | 4c | 4 | 0.1290 | 0.1184 | 0.4177 |
| Mo4 | Mo | 4c | 4 | 0.1365 | 0.3990 | 0.4329 |
| Mo5 | Mo | 4c | 4 | 0.2426 | 0.2568 | 0.5790 |
| Mo6 | Mo | 4c | 4 | 0.2883 | 0.0656 | 0.5848 |
| Mo7 | Mo | 4c | 4 | 0.3829 | 0.1933 | 0.4334 |
| Mo8 | Mo | 4c | 4 | 0.3852 | 0.3664 | 0.4205 |
| Mo9 | Mo | 4c | 4 | 0.4656 | 0.0551 | 0.5551 |
| O11 | O | 4c | 4 | 0.0225 | 0.2630 | 0.0270 |
| O12 | O | 4c | 4 | 0.1310 | 0.1206 | 0.9480 |
| O13 | O | 4c | 4 | 0.1349 | 0.4038 | 0.9890 |
| O14 | O | 4c | 4 | 0.2465 | 0.2532 | 0.0070 |
| O15 | O | 4c | 4 | 0.2882 | 0.0716 | 0.0030 |
| O16 | O | 4c | 4 | 0.3810 | 0.1938 | 0.9920 |
| O17 | O | 4c | 4 | 0.3919 | 0.3568 | 0.9530 |
| O18 | O | 4c | 4 | 0.4649 | 0.0579 | 0.9990 |
| O19 | O | 4c | 4 | 0.0767 | 0.0429 | 0.5050 |
| O20 | O | 4c | 4 | 0.0612 | 0.1790 | 0.5140 |
| O21 | O | 4c | 4 | 0.0930 | 0.3224 | 0.5210 |
| O22 | O | 4c | 4 | 0.0585 | 0.4581 | 0.4830 |
| O23 | O | 4c | 4 | 0.2048 | 0.0683 | 0.4860 |
| O24 | O | 4c | 4 | 0.1788 | 0.1999 | 0.5030 |
| O25 | O | 4c | 4 | 0.2064 | 0.3388 | 0.5030 |
| O26 | O | 4c | 4 | 0.1892 | 0.4792 | 0.5380 |
| O27 | O | 4c | 4 | 0.2969 | 0.1672 | 0.4900 |
| O28 | O | 4c | 4 | 0.3297 | 0.2778 | 0.4810 |
| O29 | O | 4c | 4 | 0.3266 | 0.4217 | 0.4650 |
| O30 | O | 4c | 4 | 0.3764 | 0.0925 | 0.4940 |
| O31 | O | 4c | 4 | 0.4697 | 0.1567 | 0.4770 |
| O32 | O | 4c | 4 | 0.4396 | 0.2746 | 0.4830 |
| O33 | O | 4c | 4 | 0.4595 | 0.4132 | 0.4810 |
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 128 atoms drawn above are these sites multiplied by all 4 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
A17B47_oP128_32_a8c_a23c-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol oP128, then the space-group number 32, then the Wyckoff letters occupied by each element in turn (Mo: 2a; O: 2a; Mo: 4c; Mo: 4c; Mo: 4c; Mo: 4c; Mo: 4c; Mo: 4c; Mo: 4c; Mo: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c; O: 4c). 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 A17B47_oP128_32_a8c_a23c-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.
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