Zr₆Cl₁₅ (Zr₂Cl₅)

Unit cell

Lattice constants

a = 21.141 Å, b = 21.141 Å, c = 21.141 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

9448.8 ų

Atoms in the conventional cell

336 (Cl 240, Zr 96)

Formula units Z

48

Pearson symbol

cI336 — cubic, body-centred lattice, 336 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 336 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

A5B2_cI336_230_g2h_h-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cI336, then the space-group number 230, then the Wyckoff letters occupied by each element in turn (Cl: 48g; Cl: 96h; Cl: 96h; Zr: 96h). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Other compounds with this structure

Ta₆Br₁₅, Ta₆Cl₁₅, Ta₆Zr₁₅ <!--beginning with an

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A5B2_cI336_230_g2h_h-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.