Murataite [(Y,Na)₆(Zn,Fe)₅Ti₁₂O₂₉(O,F)₁₀F₄]

Unit cell

Lattice constants

a = 14.886 Å, b = 14.886 Å, c = 14.886 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

3298.6 ų

Atoms in the conventional cell

316 (Zn 20, F 64, O 160, Y 24, Ti 48)

Formula units Z

4

Pearson symbol

cF316 — cubic, face-centred lattice, 316 atoms per conventional cell

Symmetry operations

96 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 316 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

A16B40C12D6E5_cF316_216_eh_e2g2h_h_f_ae-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cF316, then the space-group number 216, then the Wyckoff letters occupied by each element in turn (Zn: 4a; F: 16e; O: 16e; Zn: 16e; Y: 24f; O: 24g; O: 24g; F: 48h; O: 48h; O: 48h; Ti: 48h). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: Murataite.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A16B40C12D6E5_cF316_216_eh_e2g2h_h_f_ae-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.