Orthorhombic 2-4-6 Trinitrotoluene (C₇H₅N₃O₆)

Unit cell

Lattice constants

a = 14.910 Å, b = 6.034 Å, c = 19.680 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

1770.5 ų

Atoms in the conventional cell

168 (C 56, H 40, N 24, O 48)

Formula units Z

8

Pearson symbol

oP168 — orthorhombic, primitive lattice, 168 atoms per conventional cell

Symmetry operations

4 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 168 atoms drawn above are these sites multiplied by all 4 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

A7B5C3D6_oP168_29_14a_10a_6a_12a-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol oP168, then the space-group number 29, then the Wyckoff letters occupied by each element in turn (C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; C: 4a; H: 4a; H: 4a; H: 4a; H: 4a; H: 4a; H: 4a; H: 4a; H: 4a; H: 4a; H: 4a; N: 4a; N: 4a; N: 4a; N: 4a; N: 4a; N: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a; O: 4a). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: 2-4-6 Trinitrotoluene.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A7B5C3D6_oP168_29_14a_10a_6a_12a-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.