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SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron ...
The incommensurately modulated scheelite-like KSm(MoO4)2 structure has been refined in the monoclinic superspace group I2/b(ab0)00 by the Rietveld method on the basis of synchrotron radiation powder diffraction data. The systematic broadening of satellite ...
The structure of room-temperature ZrP2O7 is shown to be orthorhombic by a combination of high-resolution synchrotron powder diffraction and single-crystal synchrotron diffraction data. Small nontwinned single crystals were obtained by synthesizing the comp ...
2006
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The incommensurate palmierite-like structure of beta-K5Yb(MoO4)(4), potassium ytterbium tetramolydate, has been refined in the (3 + 1)- dimensional monoclinic superspace group X2/m(0 rho 0) 00, with X = [0 0 0 0; 1/2 1/2 0 0; 0 0 1/2 1/2; 1/2 1/2 1/2 1/2] ...
2005
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A method based on the superspace approach is presented with the aim of generating a family of modular structures from a single incommensurately modulated structure. This approach based on the variation of the modulation vector q is applied to the generatio ...
2006
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Atomic clusters were identified in the ground state of the non-equilibrium Ta phase (Frank-Kasper sigma-structure type) at 15, 120 and 293K. The evolution of the clusters with temperature leads to two phase transformations at 65 and 150K which are related ...
2005
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The symmetry of a commensurately modulated crystal structure can be described in two different ways: in terms of a conventional three-dimensional space group or using the superspace concept in (3 + d) dimensions. The three-dimensional space group is obtain ...
2008
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N-Salicylideneaniline (SA), C13H11NO, belongs to the large family of aromatic Schiff bases. It is of particular importance owing to its reversible photoreactivity. SA forms two photochromic polymorphs, both with two non-coplanar benzene rings. In addition, ...
2005
In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the deficiencies of the force field applied in the simulation. MD can well reprodu ...
2005
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Based on the structural data of phases alpha (hexagonal; 756-972 K), beta (monoclinic; 605-751 K), gamma (incommensurate, monoclinic; 295 K) and delta (lock-in, monoclinic; 110 K) of sodium carbonate, Na2CO3, we could draw a parallel between the phase tran ...
