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

The incommensurately modulated structure of the fresnoite framework-structure type compound Ba2TiGe2O8 has been solved using a (3 + 1)-dimensional superspace approach. The structure is orthorhombic and adopts the superspace group Cmm2(0,β,1/2)s00 with β ≃ 0.635 at room temperature. The refinement was based on neutron powder diffraction data obtained from a powdered single crystal grown by Czochral

The novel structure of the δ1 phase in the cobalt-zinc system was determined by single-crystal X-ray diffraction. The structure features fused double icosahedra linked by edge-and face-sharing. The δ1-CoZn7.8 structure is incommensurately modulated along the columnar b direction. The extent of the linear pentagonal antiprismatic intergrowth is limited to a maximum of two overlapping icosahedra bec

Single crystals of LaSeTe2 have been prepared by reaction of the elements in a LiCl/RbCl flux at 970 K for seven days. Satellite reflections observed in diffraction experiments indicate the presence of an incommensurate lattice distortion, which is of the charge-density-wave (CDW) type. The modulated structure has been solved from X-ray data at 173, 293, and 373 K. LaSeTe2 crystallizes in the 3+1-

The copper vanadium oxide bronze Cu2.33-xV4O 11 exhibits a three part composite structure refined on the basis of XRD low-temperature studies. It crystallizes in the triclinic system with the non-centric superspace group X1 and cell parameters a=15.280(3)Å; b 1=3.616(1)Å; c=14.674(3)Å; α=90.0°; β=101.95(3)°; γ=90.0° with a modulation q-vector equal to (0,0.11,0). The three different parts of this

Several of the MCd6 approximants (M=Pr, Nd, Sm, Eu, Gd, Dy, Yb, Y, and Ca) to the MCd5.7 quasicrystals (M=Yb and Ca) have been synthesized and their structures have been refined from single-crystal x-ray-diffraction data; the different types of disorder of the central Cd4 tetrahedra located in the dodecahedral cavities of these closely related compounds have been examined and mutually compared. A

New niobium-based misfit sulfides (Ln1/3Sr2/3S)1.5]1.15 NbS2 (Ln = Sm, Tb) have been synthesized from a mixture of SrS, Ln2S3, Nb(m), and S in evacuated and sealed silica tubes by annealing at 1000 °C for 144 h under a sulfur partial pressure of 49.3 kPa. The compounds have been characterized by EDX analysis, X-ray single crystal and powder diffraction, electron diffraction, and magnetic susceptib