Publications by Lukas Palatinus

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We report on maximum entropy method study of the experimental atomic and ionic charges of LiBD4 in its low-temperature orthorhombic phase. Synchrotron radiation x-ray powder diffraction data, neutron powder diffraction data, and density functional calculat ...

VOCI develops magnetic order below T-N=80.3(3) K. Employing single-crystal x-ray diffraction and powder neutron diffraction it is shown that the magnetic phase transition is accompanied by a small, temperature-dependent monoclinic lattice distortion with g ...

We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...

The low-temperature structure of 4-methylpyridine-N-oxide was previously determined in symmetry P4(1) [Damay et al. (2006), Acta Cryst. B62, 627-633]. Using a recently published symmetry-determination method it was found that the true symmetry of the struc ...

A new method for space-group determination is described. It is based on a symmetry analysis of the structure-factor phases resulting from a structure solution in space group P1. The output of the symmetry analysis is a list of all symmetry operations compa ...

The results from a third structure determination by powder diffractometry (SDPD) round robin are discussed. From the 175 potential participants having downloaded the powder data, nine sent a total of 12 solutions (8 and 4 for samples I and 2, respectively, ...

Comprehensive tests on the density-modification methods charge flipping [Oszlanyi & Suto (2004). Acta Cryst. A60, 134-141] and low-density elimination [Shiono & Woolfson (1992). Acta Cryst. A48, 451-456] for solving crystal structures are performed on simu ...

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 ...

The crystal structure of bis(tetra-n-butylammonium)bis(mu(2)-hydroxo)-bis(1,2,3,4-tetrakis(methoxycarbonyl)-1,3-butadiene-1,4-diyl)-di-palladium, NBu4[Pd-2{C-4(COOMe)(4)}(2) (mu-OH)(2)], was determined ab initio by X-ray single-crystal diffractometry ...

The compound

Ce_{12.60}Cd_{58.68(2)}

is a metrically commensurate representative of the incommensurately modulated phase

Ce_{13}Cd_{57+\delta}

. It is most likely a lock-in phase. The structure, which was solved using seeding of the modulation from thos ...

Lukas Palatinus

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Experimental charge density of LiBD4 from maximum entropy method

Phase transition, crystal structure, and magnetic order in VOCI

Structure of the Orthorhombic gamma-Phase and Phase Transitions of Ca(BD4)(2)

Towards a more reliable symmetry determination from powder diffraction: a redetermination of the low-temperature structure of 4-methylpyridine-N-oxide

Symmetry determination following structure solution in P1

Third structure determination by powder diffractometry round robin (SDPDRR-3)

Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination

From space to superspace and back: Superspace Group Finder

Crystal structure of [NBu4](2)[Pd-2{C-4(COOMe)(4)}(2)(mu-OH)(2)] determined ab initio by charge flipping

All the Disorder Mechanisms in the 13:58 Phases Come Together. Out of the Modulated Confusion Rises the Remarkable Phase Ce12.60Cd58.68(2)

Extending the charge-flipping method towards structure solution from incomplete data sets

New stable decagonal quasicrystal in the system Al–Ir–Os

Growth-induced incommensurability observed in the organic co-crystal hexamethylenetetramine resorcinol