Ti4MoAs3 and Ti3.7Mo1.3As3: The predicted structure changes in Ti5As3 by a partial substitution of Mo for Ti

Chi-Shen Lee, Enkhthsetseg Dashjav, Holger Kleinke*

*Corresponding author for this work

研究成果: Article同行評審

11 引文 斯高帕斯(Scopus)


Using the power product f recently developed for a M2Q structure map, a partial substitution of Mo for Ti in Ti5As3 was predicted to lead to a change from the Yb5Sb3 type to the Y5Bi3 type. Our subsequent experiments resulted in the discovery of the isostructural arsenides Ti4MoAs3 and Ti3.7Mo1.3As3, which actually do form the Y5Bi3 type, with the lattice dimensions: a=666.9(5)-665.9(2), b=783.9(6)-785.3(3) and c=973.1(6)-970.4(3) pm, Z=4 (space group Pnma). The binaries Ti5As3 and Ti5Sb3 both occur in the Yb5Sb3 type, while Zr5Sb3 and Hf5Sb3 adopt the Y5Bi3 type. These very similar structures all contain extended three-dimensional metal atom substructures, incorporating the As/Sb atoms in bi- and tri-capped trigonal prismatic voids. According to our calculations based both on the extended Hückel and LMTO approaches, the Y5Bi3 type comprises in total stronger metal-metal bonding, as suggested by higher f values of its representatives. This explains why adding more valence-electrons and increasing the averaged principal quantum number of the metal atoms by substituting Ti with Mo atoms leads to the structural change from the Yb5Sb3 to the Y5Bi3 type.

頁(從 - 到)60-68
期刊Journal of Alloys and Compounds
發行號1-2 SPEC.
出版狀態Published - 16 五月 2002

指紋 深入研究「Ti<sub>4</sub>MoAs<sub>3</sub> and Ti<sub>3.7</sub>Mo<sub>1.3</sub>As<sub>3</sub>: The predicted structure changes in Ti<sub>5</sub>As<sub>3</sub> by a partial substitution of Mo for Ti」主題。共同形成了獨特的指紋。