Ta₂NiS₅

Unit cell

Lattice constants

a = 3.415 Å, b = 12.146 Å, c = 15.097 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

626.2 ų

Atoms in the conventional cell

32 (Ni 4, S 20, Ta 8)

Formula units Z

4

Pearson symbol

oC32 — orthorhombic, base-centred lattice, 32 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 32 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

AB5C2_oC32_63_c_c2f_f-004: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol oC32, then the space-group number 63, then the Wyckoff letters occupied by each element in turn (Ni: 4c; S: 4c; S: 8f; S: 8f; Ta: 8f). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Other compounds with this structure

Ta₂NiSe₅ (above 328K) <!--beginning with an

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry AB5C2_oC32_63_c_c2f_f-004 (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.