Ti insertion in the MTe5 (M = Zr, Hf) structure type: Hf0.78Ti0.22Te5
نویسندگان
چکیده
The group 5 mixed-metal telluride, Hf(0.78)Ti(0.22)Te(5) (hafnium titanium penta-telluride), is isostructural with the binary phases HfTe(5) and ZrTe(5) and forms a layered structure extending parallel to (010). The layers are made up from chains of bicapped metal-centered trigonal prisms and zigzag Te chains. The metal site (site symmetry m2m) is occupied by statistically disordered Hf [78.1 (5)%] and Ti [21.9 (5)%]. In addition to the regular Te-Te pair [2.7448 (13) Å] forming the short base of the equilateral triangle of the trigonal prism, an inter-mediate Te⋯Te separation [2.9129 (9) Å] is also found. The classical charge balance of the compound can be described as [M(4+)][Te(2-)][Te(2) (2-)][Te(2) (0)] (M = Hf, Ti). The individual metal content can vary in different crystals, apparently forming a random substitutional solid solution (Hf(1-x)Ti(x))Te(5), with 0.15 ≤ x ≤ 0.22.
منابع مشابه
Group 4 metal complexes with new chiral pincer NHC-ligands: synthesis, structure and catalytic activity.
Chiral group 4 NHC-metal complexes were prepared in good yields by amine elimination from M(NR2)4 (M = Ti, Zr, Hf; R = Me, Et) and chiral pincer NHC-ligands, L4(L4a and L4b), L5 and L6, which are derived from (S,S)-diphenyl-1,2-ethanediamine. Treatment of M(NR2)4 with 1 equiv. of L4 in THF gives, after recrystallization from a benzene solution, the chiral titanium amides (L4)Ti(NMe2)(Br)(THF) (...
متن کاملStructures and electronic properties of M2C2 @ C78 (M = Ti, Zr, Hf): a density functional theory study.
A systematic DFT investigation has been conducted to explore the structures and electronic properties of the metal-carbide endofullerenes M2C2 @ C78 (M = Ti, Zr, Hf) at the PBE/DNP level of theory. The theoretical calculations predicted the following: (i) this series of endofullerenes have the valence states [M4+]2C2(2-) @ C78(6-) (ii) the structure of the [M2C2](6+) cluster encapsulated in the...
متن کاملSynthesis, Spectroscopic, and Antimicrobial Studies of Binuclear Metallocene (M = Ti, Zr, or Hf) Derivatives of Bis(mercaptoazoles)
The reactions of (eta(5) - C(5)H(5))(2)MCl(2) (M = Ti, Zr, or Hf) with mercaptoazoles (LH(2)), namely, bis(mercaptotriazoles), bis(mercap- tooxadiazoles), and bis(mercaptothiadiazoles) in 2 : 1 molar ratio, respectively, have been studied in dry tetrahydrofuran in the presence of n-butylamine and the binuclear complexes of the type [{(eta - C(5)H(5))(2) M}(2)(L)] (M = Ti/Zr/Hf) are obtained. Te...
متن کاملBand gap and stability in the ternary intermetallic compounds NiSnM (M=Ti,Zr,Hf): A first-principles study.
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni2SnM are discussed using the results of ab initio pseudopotential total energy and band-structure calculations performed with a plane wave basis set using the conjugate gradients algorithm. The results characterize the lowest energy phase o...
متن کاملInfluence of boron vacancies on phase stability, bonding and structure of MB₂ (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) with AlB₂ type structure.
Transition metal diborides in hexagonal AlB2 type structure typically form stable MB2 phases for group IV elements (M = Ti, Zr, Hf). For group V (M = V, Nb, Ta) and group VI (M = Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB2 and its influenc...
متن کامل