An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the experimental PDF. In the second step the Liga algorithm is used to find unit-cell sites consistent wi...

THE TITLE CRYSTAL STRUCTURE (SYSTEMATIC NAME: N-methyl-1-phenyl-propan-2-aminium chloride), C(10)H(16)N(+)·Cl(-), was orginally determined by Simon, Bocskei & Torok [Acta Pharm. Hung. (1992). 62, 225-230] and Yao, Kan & Wang [Huaxue Shijie (1999). 40, 568-570] at room temperature but no atomic coordinates are available for these determinations. The mol-ecule has inter-est with respect to biolog...

we have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming lennard-jones interatomic pair potential. calculations are performed by dap parallel computer. the results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. it is shown that all the main features of the bulk phase transitions are essen...

the structure of n,n'-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine, c19h22n2o2, has been studied at low temperature (120k) by means of single-crystal x-ray diffraction. solving the structure shows an orthorhombic unit cell, with p212121 space group, z = 4, a = 6.1046 (4) å, b = 15.8349 (11)å, c = 17.2898 (12) å and v = 1671.3 (2) å3. there are two relatively strong hydrogen bonds (...

crystalline antimony sulfide (sb2s3) with nanorods morphology was successfully prepared via hydrothermal method by the reaction of elemental sulfur, antimony and iodine as starting materials with high yield at 180°c for 24h.using oxidation reagents like iodine as an initiator of redox reaction to prepare sb2s3 is reported for first time. crystal growth of sb2s3 was done by increasing reaction t...

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

In this communication we present a new sol–gel route to obtain high quality BaFe12O19 thin films. X-ray analysis confirmed the crystal structure with a crystal size of 32 nm. Atomic force microscopy images determined the film thickness to be around 250 nm and a roughness factor of less than 40 nm where the grain size averaged around 150 nm. SQUID magnetometer data shows a magnetic behavior simi...

Crystal dislocations were invisible until the mid-20th century although their presence had been inferred; the atomic and molecular scale dimensions had prevented earlier discovery. Now they are normally known to be just about everywhere, for example, in the softest molecularly-bonded crystals as well as within the hardest covalently-bonded diamonds. The advent of advanced techniques of atomic-s...

Lattice strain is generated in crystal structures as a result of atomic size differences between host atom and solute elements during substitutional alloying. Extensive work has been performed to study lattice parameter variation with alloying elements, primarily using diffraction methods. The global information provided by reciprocal space analysis, however, limits access to local structural d...