Lattice parameters and spontaneous strain in AX 2 polytypes: CdI2, PbI2 SnS2 and SnSe2

Abstract

Structural transformations between polytypes of a given material are expected to lead to lattice relaxations. Powder X-ray diffraction of basic AX 2 polytypes of CdI2, PbI2, SnS2 and SnSe2 showed these relaxations for the repetition unit along the stacking axis, conventionally the c axis. No variation of the lattice parameters were detected in the basal plane (001), except for CdI2 where small variations occur also for the a lattice parameter. The tensor of the spontaneous strain has its maximum component e 3 ≲ 12 × 10−4 for SnS2. The powder diffraction pattern and lattice parameters of the phases of CdI2 (2H, 12R, 4H), PbI2 (2H, 12R), SnS2 (2H, 18R, 4H) and SnSe2 (2H, 18R) are given. JCPDS Diffraction File Nos. are: 40-1468 for CdI2-12H; 40–1469 for CdI2-2H; 40-1466 for SnS2-18R, 40–1467 for SnS2-2H; 40–1465 for SnSe2-18R. The other polytypes studied in this paper have data in earlier sets of the PDF.