Nb₂Zr₆O₁₇

Unit cell

Lattice constants

a = 40.920 Å, b = 4.930 Å, c = 5.270 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

1063.1 ų

Atoms in the conventional cell

100 (Nb 8, O 68, Zr 24)

Formula units Z

4

Pearson symbol

oI100 — orthorhombic, body-centred lattice, 100 atoms per conventional cell

Symmetry operations

8 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 100 atoms drawn above are these sites multiplied by all 8 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

A2B17C6_oI100_46_ab_b8c_3c-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol oI100, then the space-group number 46, then the Wyckoff letters occupied by each element in turn (Nb: 4a; Nb: 4b; O: 4b; O: 8c; O: 8c; O: 8c; O: 8c; O: 8c; O: 8c; O: 8c; O: 8c; Zr: 8c; Zr: 8c; Zr: 8c). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Other compounds with this structure

Nb₂Hf₆O₁₇, Nb₂Zr₆O₁₇, Ta₂Hf₆O₁₇, Ta₂Zr₆O₁₇ <!--beginning with an

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A2B17C6_oI100_46_ab_b8c_3c-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.