Homogeneity Range of the Zirconium Phosphide Telluride Zr2+xPTe2 and the High‐Temperature Phase Transformation to Zr2PTe

Abstract

AbstractThe synthesis of the phosphide telluride Zr2+xPTe2 was accomplished by a solid‐state reaction from the elements. Le Bail refinements of the data from the as‐synthesized crystalline powders as well as the thermal decomposition of Zr2PTe2 along the homogeneity range Zr2+xPTe2 with the release of P4(g) and Te2(g) evidence a maximum zirconium content corresponding to the composition Zr2.5PTe2. The thermal decomposition product of Zr2.5PTe2 undergoes a phase transformation to “Zr2PTe”, which adopts the structural motif of the binary phases ZrTe and ZrTe2. The new phase “Zr2PTe” has a wide homogeneity range Zr2–xP1–yTe1+y and tolerates a deficit in the cation position and a mixed occupation of the anions. The composition of the crystalline decomposition product was determined to be Zr1.95P0.84Te1.16 by Rietveld refinement and by analysis of the elemental composition by inductively coupled plasma optical emission spectroscopy (ICP‐OES). Zr1.95P0.84Te1.16 crystallizes in the hexagonal space group P63/mmc (no. 194) with lattice constants a = 3.8726(1) Å and c = 13.008(1) Å.