Titanite (CaTiSiO₅, S0₆)

Unit cell

Lattice constants

a = 6.549 Å, b = 8.695 Å, c = 7.060 Å; α = 90.00°, β = 113.87°, γ = 90.00°

Cell volume

367.6 ų

Atoms in the conventional cell

32 (Ti 4, Ca 4, O 20, Si 4)

Formula units Z

4

Pearson symbol

mC32 — monoclinic, base-centred lattice, 32 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 32 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

AB5CD_mC32_15_e_e2f_e_a-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol mC32, then the space-group number 15, then the Wyckoff letters occupied by each element in turn (Ti: 4a; Ca: 4e; O: 4e; Si: 4e; O: 8f; O: 8f). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: S0₆, Titanite.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry AB5CD_mC32_15_e_e2f_e_a-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.