[(CH₃)₄N][Cu₂(NCS)₃]

Unit cell

Lattice constants

a = 11.164 Å, b = 11.164 Å, c = 10.638 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

1325.9 ų

Atoms in the conventional cell

112 (N 16, H 48, C 28, Cu 8, S 12)

Formula units Z

4

Pearson symbol

tP112 — tetragonal, primitive lattice, 112 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 112 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

A7B2C12D4E3_tP112_101_3d2e_2d_6e_c3d_3d-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol tP112, then the space-group number 101, then the Wyckoff letters occupied by each element in turn (N: 4c; H: 8e; H: 8e; C: 4d; C: 4d; C: 4d; Cu: 4d; Cu: 4d; N: 4d; N: 4d; N: 4d; S: 4d; S: 4d; S: 4d; C: 8e; C: 8e; H: 8e; H: 8e; H: 8e; H: 8e; H: 8e; H: 8e). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A7B2C12D4E3_tP112_101_3d2e_2d_6e_c3d_3d-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.