Apophyllite (KCa₄Si₈O₂₀Fcdot8H₂O, S5₂)

Unit cell

Lattice constants

a = 8.965 Å, b = 8.965 Å, c = 15.767 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

1267.2 ų

Atoms in the conventional cell

116 (F 2, K 2, O 56, Ca 8, H 32, Si 16)

Formula units Z

2

Pearson symbol

tP116 — tetragonal, primitive lattice, 116 atoms per conventional cell

Symmetry operations

16 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 116 atoms drawn above are these sites multiplied by all 16 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

A4BC16DE28F8_tP116_128_h_a_2i_b_g3i_i-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol tP116, then the space-group number 128, then the Wyckoff letters occupied by each element in turn (F: 2a; K: 2b; O: 8g; Ca: 8h; H: 16i; H: 16i; O: 16i; O: 16i; O: 16i; Si: 16i). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: S5₂, Apophyllite.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A4BC16DE28F8_tP116_128_h_a_2i_b_g3i_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.