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Using infrared reflection spectroscopy the authors show that the phase transitions from disordered high temperature Β- Zn4 Sb3 into the increasingly higher ordered and complex structured low-temperature phases α and α′ are accompanied by a significant increase in the free charge carrier density and a concomitant increase of the effective scattering rate.
The low-temperature phase transitions of thermoelectric Zr 4 Sb 3 have been characterized using singlecrystal X-ray diffraction, electrical resistance, and thermal conductivity measurements. Room-temperature stable, disordered β-Zn
ZrBi1.62 is a new compound crystallising with an incommensurate Nowotny chimney-ladder structure, which was refined from single crystal X-ray diffraction data using a four-dimensional formalism. The tetragonal unit cell has the lattice parameters a = 6.958 (7) Å, c = 3.460 (3) Å and q = (0 0 0.382). The symmetry is described by the superspace group pair W:P4/nnc:q-1q1-P:I41/amd:1-1ss. The full
The lone (ar)ranger: The structure of Cu20Sb35O 44Cl37 is divided up into two parts: ionically bonded Cu+-Cl- supertetrahedra (green) and covalently bonded clusters that resemble zeolite β cages. The Sb3+ ions (gray) lie at the vertices of the cages, while their lone pairs of electrons form surfaces that separate the covalent and ionic parts. (Figure Presented).
For the RE13Zn58 quasicrystal approximants (RE = Ce, Pr, Nd, Sm, Gd, Tb, Dy), single crystals were prepared from the elements and their structures were refined from single-crystal X-ray diffraction data. They are derived from the Gd13Cd58 type structure and crystallize in the space group P63/mmc or its subgroups. The crystal structures of Ce and Pr compounds are identical to that of the archetype,
The crystal structures of approximants RECd6 (RE = Tb, Ho, Er, Tm and Lu) have been refined from single crystal X-ray diffraction data. This work is a continuation of a previous study of MCdg approximants [1] in which the different types of disorder of the central Cd4 tetrahedra located in the dodecahedral cavities were examined. The structures of the title compounds are all similar to GdCd6 and d
The crystal structure of Sb8O11Cl2 (onoratoite) is redetermined in the triclinic space group P-1. The crystal structure was previously described by a partially disordered model in the monoclinic space group C 2 / m containing some partially occupied oxygen atoms. The new structural model features exclusively atomic positions that are fully occupied. The crystal structure was solved from single cry
We have investigated crystal structure, chemical bonding, and electronic properties of the compounds Bi2Se3, BiSe, Bi4Se3, and Bi2Se by first-principles calculations within the density functional theory. The compounds are members of a general series of stacks (Bi2Se3)m(Bi2)n composed of five-layer blocks Se-Bi-Se-Bi-Se and two-layer blocks Bi-Bi. Both types of blocks can be considered as closed-sh
The new compound CuSb2O3Br crystallize in the monoclinic space group Cc. The unit cell parameters are a=7.9189(15)Å, b=13.7105(10)Å, c=19.048(2)Å, β=90°, Z=16. The crystal structure is solved from single crystal data, R=0.0490. The compound show a layered structure with slabs from cubic Sb2O3 interspersed in between puckered layers of CuBr. The Sb(III) atoms have tetrahedral [SbO3E] coordination w
Depending on the proticity of the solvent, two different salts may be crystallized from the combination of solutions of guanidinium chloride, C(NH2)3Cl, and the acidic hydrate of molybdenum dichloride, [(Mo6Cl8)Cl6](H20 O9). From aprotic solvents such as dimethyl sulfoxide (DMSO) or formamide (FA), compound I, [(Mo6Cl8) Cl6]Cl6(C(NH2)3)8, crystallizes, while from protic solvents such as ethanol or
Trivalent lanthanide-like metal ions coordinate nine water oxygen atoms, which form a tricapped trigonal prism in a large number of crystalline hydrates. Water deficiency, randomly distributed over the capping positions, was found for the smallest metal ions in the isomorphous nonahydrated trifluoromethanesulfonates, [M-(H2O)n](CF 3SO3)3, in which M = ScIII, Lu III, YbIII, TmIII or ErIII. The hydr
Two series of [(Ln1/3Sr2/3S)1.15] 1.15NbS2 (1.5Q/1H) and (Ln1- Sr S) 1+ NbS2 (1Q/1H) misfit layer sulfides have been synthesised and studied by X-ray powder and single crystal diffraction, EDX-analysis and magnetic measurements. For the early lanthanides (Ln = La, Ce) only the (Ln1- Sr S)1+ NbS2 (< 0.40-0.45, = 0.15-0.17) compounds were formed whereas for late lanthanides (Ln = Pr, Nd, Sm, Gd-Er,
The peeling of an onion: Embedded in the voids of an infinite cationic [Te32Ni30X3O90]5+ network lies an icosahedral [Ni4X13]5- anionic guest cluster (ochre). It may be considered wrapped and trapped in a successive series of concentric skins made from the lone pairs of Te atoms (blue), the Te (yellow), O (red), and Ni atoms (light blue polyhedra). But are there any other guests?
Two series of [(Ln1/3Sr2/3S)1.5]1.15NbS2and (Ln1-xSrxS)1+yNbS2misfit layer sulfides have been synthesized and studied by X-ray powder and single crystal diffraction, electron diffraction, and EDX-analysis. The [(Sm1/3Sr2/3S)1.5]1. 15NbS2compound belongs to the 1.5Q/1H homologue type where the Sr-cations are mainly located at the exterior of the Q-slab whereas Sm preferably occupy the positions at
The systems AeAl2-xMgx (Ae = Ca, Sr, Ba) display electron concentration induced Laves phase structural changes. However, the complete sequence MgCu2 → MgNi2 → MgZn 2 with increasing x (decreasing electron count) is only observed for Ae = Ca. Compounds SrAl2-xMgx (0 < x ≤ 2) and BaAl2-xMgx (x = 0.85 and 2.0) were synthesized and structurally characterized by X-ray diffraction experiments. For the S
The quasicrystal approximant Eu4Cd25, formerly designated EuCd6, was synthesized and characterized by means of single-crystal X-ray diffraction. Superstructure reflections corresponding to an F-centered cubic unit cell with a doubled cell-parameter relative to the I-centered cubic sub-cell could be observed in the diffraction data. This gives the largest cubic unit cell reported to date among bina
The incommensurately modulated structure of ζ-Zn3-xSb 2 was solved and refined versus X-ray single crystal diffraction data using a 3+1 dimensional superspace formalism. The compound crystallizes in the orthorhombic system in the 3+1 dimensional superspace group Pnna(α0)0s0 with the cell parameters a=7.283(3)Å, b=15.398(5)Å, c=25.06(1)Å, q=(α,0,0), α≈0.385. The structure features columns of interg
The title compounds were synthesized from MoCl2 and the appropriate commercial chlorides and their structures were solved by a combination of single crystal X-ray diffraction analysis and theoretical methods. The NH4, K and Rb compounds are essentially isostructural, and crystallize in space group Ia (No. 9) with the cell parameters (in Å) a=9.173(1), b=14.986(2), c=17.505(3), β=92.94(2)°(NH4); a=
Single crystals of Nd0.6Gd0.4Se1.85 have been prepared by chemical transport reactions starting from pre-annealed powder samples. Satellite reflections observed in X-ray and electron diffraction experiments indicate the presence of a two-dimensional lattice distortion. The origin of this is a site occupancy wave and, coupled to this, a charge density wave in the planar selenium layer of this compo
β-Zn4Sb3 is an outstanding thermoelectric material mainly due to its extraordinarily low thermal conductivity, which is similar to that of glasses. Recently it was proposed that interstitial Zn atoms are responsible for this peculiar behavior. Here we report on the crystal and electronic stucture of the low-temperature polymorph α-Zn4Sb3. During the reversible phase transition the intricate disord
