Dodecatungstophosphoric Acid Hexahydrate (H₃PW₁₂O₄₀cdot6H₂O)

Unit cell

Lattice constants

a = 12.506 Å, b = 12.506 Å, c = 12.506 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

1955.9 ų

Atoms in the conventional cell

184 (P 2, H 54, O 104, W 24)

Formula units Z

2

Pearson symbol

cP184 — cubic, primitive lattice, 184 atoms per conventional cell

Symmetry operations

48 per cell

Crystallographic sites

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 184 atoms drawn above are these sites multiplied by all 48 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

A27B52CD12_cP184_224_dl_eh3k_a_k-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cP184, then the space-group number 224, then the Wyckoff letters occupied by each element in turn (P: 2a; H: 6d; O: 8e; O: 24h; O: 24k; O: 24k; O: 24k; W: 24k; H: 48l). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: Phosphoric Acid.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A27B52CD12_cP184_224_dl_eh3k_a_k-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.