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While performing molecular-dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the crystallization product reveals large grains of the β-Mn structure aligned along a common fourfold axis, with 45° rotations between neighboring grains. These 45° r

Small amounts of antimony shifts the thermal stability range of ht-Cu 6Sn5. To make this phase stable at room temperature, and easily accessible by prolonged annealing, a model previously suggested for the ht-phase is shown to be entirely correct in this single crystal study.

The compounds CaCo2Te3O8Cl2, SrCo2Te3O8Cl2 and SrNi2Te3O8Cl2 were synthesized via solid-gas reactions and investigated using single-crystal X-ray diffraction. While the compound CaCo2Te3O8Cl2 formed large enough single crystals to allow for a detailed structural analysis, crystals of the Sr-containing compounds yielded evidence that they are isostructural. CaCo2Te3O8Cl2 crystallizes in the monocli

The title compound forms as biphasic single crystals containing the α- and β-polymorphs. The structure of both polymorphs was solved and refined from single crystal X-ray data in a simultaneous refinement. The structures consist of rods of composition Sb3O4 separated by isolated iodine ions. The two phases differ only in the next nearest neighbour arrangement. The orthorhombic α-phase crystallizes

Ag0.98CaGe1.02, orthorhombic, Pnma (no. 62), a = 21.5602(5) Å, b = 4.5625(2) Å, c = 7.8713(2) Å, V = 774.3 Å3, Z = 12, Rgt(F) = 0.021, wRref(F 2) = 0.046, T=293 K.

A new binary phase, Cu10In7, was found during the investigation of the η?-phase field in the Cu-In system. Single crystals of Cu10In7 were grown from a melt under an inert atmosphere. The compound crystallizes in the monoclinic space group C2/m with cell parameters a = 13.8453(2)A ° , b = 11.8462(1)A ° , c = 6.7388(1)A ° and ?β = 91.063(1). The structure is based on a unit of face-sharing octahedr

We report the synthesis, crystal structure determination, magnetic and low-temperature structural properties of a new cobalt antimony oxo-bromide. CoSb2O3Br2 crystallizes in the triclinic crystal system, space group P-1, with the following lattice parameters: a = 5.306(3) Å, b = 7.812(4) Å, c = 8.0626(10) Å, α = 88.54(3)°, β= 82.17(3)°, γ = 80.32(4)°, and Z = 2. The crystal structure was solved fr

Compounds containing lone-pair elements such as TeIV are very interesting from the structural point of view, as the lone-pair nonbonding regions create low-dimensional geometrical arrangements. We have synthesized two new compounds with these features - Ba2Cu2Te 4O11Br2 (I) and Ba2Cu 2Te4O11-δ(OH)2δBr 2 (II, δ ≈ 0.57) - as members of the AE-M-Te-O-X (AE = alkaline-earth metal, M = transition metal

The CoSn structure type contains large interstitial void spaces that frequently host electropositive guest atoms, such as rare earth elements. In this stuffing process, an intriguing ordering occurs between the neighboring void spaces leading to a family of long-period superstructures comprising intergrowths of the ScFe6Ge6 and ScFe6Ga 6 structure types. This superstucture ordering culminates in i

In the Er-Ge system, the compostion range ErGe2 to Er2Ge3 has been investigated. Eight samples were produced by arc melting of the elements, and analyzed using X-ray powder diffraction. Nine crystal structures were found to be present in the samples. The structures are described as a homologous series and presented within the superspace formalism using the superspace group X2/m(α0γ)0s, X represent

The compound Ce12.60Cd58.68(2) is a metrically commensurate representative of the incommensurately modulated phase Ce 13Cd57+δ. It is most likely a lock-in phase. The structure, which was solved using seeding of the modulation from those positions most affected as well as direct solution by charge flipping, represents a rare case of ordering in a family of structures where disorder is the rule. Th

The substitution of scandium for magnesium in Mg2Cu 6Ga5 (Mg2Zn11-type) yields an irrational superstructure phase that includes the refined compositions, Sc 4Mg0.50(2)Cu14.50(2)Ga7.61(2) and Sc4Cu14.76(2)Ga7.51(2). These crystallize in Cmmm, a = ∼8.31 Å, b = ∼21.72 Å, c = ∼8.30 Å. The structures feature Sc2 dimers, Cu6 octahedra, a 3D CuGa (Cu12Ga2) framework, and arachno gallium-centered Cu 4Ga6

The structure of the new compound Cu20Sb35O44Br37 was examined at different temperatures and compared to the previously prepared structural analogue Cu20Sb35O44Cl37. The structure comprises two major units; isolated [Sb35O44Br5]12+ clusters shaped as typical sodalite building blocks (β-cages) and one-dimensional continuous CuBr chains of edge sharing super-tetrahedra. The covalent and ionic buildi

The low-temperature structural phase transitions of Bi, Pb, In and Sn-doped samples of thermoelectric Zn 4 Sb 3 have been characterized on crystals grown from molten metal fluxes, using electrical resistance and single crystal X-ray diffraction measurements. Room temperature stable, disordered, β-Zn 4 Sb 3 undergoes two phase transitions at 254 and 235 K to the consecutively higher ordered phases

A series of binary quasicrystal approximants RE13Zn 58+δ (RE = Ho, Er, Tm, and Lu) have been prepared, and structural studies were performed by means of single-crystal X-ray diffraction. All four compounds crystallize in the orthorhombic system, but while the Ho-containing compound crystallizes in space group Pcmn, the rest of the compounds crystallize in Pc21n. This work is a continuation of the

In a systematic study of the binary quasicrystal approximants RE13Zn58 (RE = rare earth elements) system, single crystals of Ho13Zn58 + have been prepared. It is unique among family members of the RE13Zn58 system in that it shows a modulated superstructure ordering. Satellite reflections observed in single crystal X-ray diffraction pattern indicate the presence of a one-dimensional lattice distort

We have synthesized single crystals of the misfit layer cobaltate [Sr2TlO3][CoO2]1.77 and determined its crystal structure by the means of X-ray single-crystal diffraction (XRSD) and transmission electron microscopy. The synthesis took place by spontaneous crystallization from an oxide melt at high gaseous pressure. The structure is described by two monoclinic subsystems, which share the unit cell

The Al-Mg phase diagram has been reinvestigated in the vicinity of the stability range of the Samson phase, β-Mg2Al3 (cF1168). For the composition Mg38.5Al61.5, this cubic phase, space group Fd3̄m (no 227), a = 28.242(1) Å, V = 22526(2) Å3, undergoes at 214°C a first-order phase transition to rhombohedral β′-Mg2Al3, (hR293), a = 19.968(1) Å, c = 48.9114(8) Å, V = 16889(2) Å3, (i.e. 22519 Å3 for th

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 4 Sb 3 undergoes a phase transition at 254 K to ordered α-n 4 Sb 3 , which has an ideal composition Zn 4 Sb 10 . Below 235 K, a second low-temperature phase (α′-Zn