@misc{TschulikHoffmannFokwaetal., author = {Tschulik, Kristina and Hoffmann, Stefan and Fokwa, Boniface P. T. and Gilleßen, Michael and Schmidt, Peer}, title = {Studies regarding the homogeneity range of the zirconium phosphide telluride Zr2+xPTe2}, series = {Solid State Sciences}, volume = {12}, journal = {Solid State Sciences}, number = {12}, issn = {1293-2558}, doi = {10.1016/j.solidstatesciences.2010.08.022}, pages = {2030 -- 2035}, abstract = {The phosphide tellurides Zr2+δPTe2 (0 ≤ δ ≤ 1) can be synthesized from the elements in a solid state reaction or by thermal decomposition of Z. Zr2PTe2 decomposes under release of Te2(g) + P4(g) forming the homogeneity range Zr2+δPTe2. The growth of single crystals of Zr2+δPTe2 succeeded by chemical vapour transport using iodine as transport agent from 830 °C in direction of higher temperatures up to 900 °C. Zr2+δPTe2 crystallizes in the rhombohedral space group R-3m (no. 166) with lattice parameters a = 383(1)…386(1) pm and c = 2935(4)…2970(4) pm for δ = 0…1, respectively. Single crystal data have been determined for Zr2.40(2)PTe2 with lattice parameters a = 385.24(4) pm and c = 2967.8(4) pm. The electronic structure and chemical bonding in Zr2+δPTe2 was investigated by the linear muffin-tin orbital (LMTO) method. Both Zr2PTe2 and Zr3PTe2 show non-vanishing DOS values at the Fermi level (EF) indicating metallic character. According to COHP bonding analyses, mainly the heteroatomic Zr-P and Zr-Te bonds are responsible for the structural stability of Zr3PTe2. The new Zr2-Te bond, which is not present in Zr2PTe2, is stronger than Zr1-Te and is thought to be responsible for the stability of phases having Zr in excess.}, language = {en} }