'Ti₆F₂₇(H₃O)₃' [F₁₀₈H₂₄O₁₁Ti₂₄]

Unit cell

Lattice constants

a = 17.201 Å, b = 17.201 Å, c = 17.201 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

5089.7 ų

Atoms in the conventional cell

334 (O 22, F 216, H 48, Ti 48)

Formula units Z

2

Pearson symbol

cP334 — cubic, primitive lattice, 334 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 334 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

A108B24C11D24_cP334_222_h4i_i_bf_i-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cP334, then the space-group number 222, then the Wyckoff letters occupied by each element in turn (O: 6b; O: 16f; F: 24h; F: 48i; F: 48i; F: 48i; F: 48i; H: 48i; Ti: 48i). 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 A108B24C11D24_cP334_222_h4i_i_bf_i-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.