Crystallographic Computing System JANA2006: General features

Petřı́ček, V.; Dušek, Michal; Palatinus, Lukáš

doi:10.1515/zkri-2014-1737

Cited by 3,755 publications

(1,832 citation statements)

References 0 publications

Supporting

Mentioning

1,793

Contrasting

Unclassified

Order By: Relevance

“…An analytical absorption correction was performed using the implementation in platon [18]. The structure was solved with shelxs-2014 [19] direct methods and refined with jana2006 [20] against F o 2 data using the full-matrix least-squares algorithm. All ions were refined anisotropically.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Single-crystal neutron diffraction on γ-LiAlO₂: structure determination and estimation of lithium diffusion pathway

Wiedemann

Indris

Meven

et al. 2015

Zeitschrift Für Kristallographie - Crystalline Materials

View full text Add to dashboard Cite

γ-Lithium aluminum oxide is a paradigmatic example of an ultraslow lithium ion conductor. This characteristic plays a crucial role in its proposed and actual applications. Herein, we report on the outcome of singlecrystal neutron diffraction studies at ambient and high temperature. Careful evaluation confirms the commonly assumed room-temperature structure as derived by powder neutron diffraction in 1965. At 1043 K, a split of the lithium position hints at the onset of intrinsic diffusion. Analysis of the negative scattering-length density using the maximum-entropy method (MEM) indicates a preference for a strongly curved diffusion pathway traversing octahedral voids between adjacent lithium sites. These results help to understand ultraslow lithium diffusion in well-ordered ionic solids on the microscopic scale and, ultimately, to establish structure-property relationships.

show abstract

Section: Methodsmentioning

confidence: 99%

“…The structure was solved with shelxs-2014 [19] using direct methods and refined with jana2006 [20] against F o 2 data using the full-matrix least-squares algorithm. All ions were refined anisotropically.…”

Section: Methodsmentioning

confidence: 99%

Single-crystal neutron diffraction on γ-LiAlO₂: structure determination and estimation of lithium diffusion pathway

Wiedemann

Indris

Meven

et al. 2015

Zeitschrift Für Kristallographie - Crystalline Materials

View full text Add to dashboard Cite

show abstract

“…The powder was loaded in sealed 0.8 mm diameter capillaries. Profile refinement using the Le Bail method was carried out using the JANA2006 program 27 . 2.3 Electrochemical characterization Electrochemical characterization was undertaken in 2032 type coin cells with the following electrochemical arrangement: Na | NaClO4 in PC (1M) | Na2/3MoO2 mixed with graphite + carbon black powder (Strem Chemicals) and PTFE (polytetrafluoroethylene) as binder (88: 10: 2 weight ratio).…”

Section: Introductionmentioning

confidence: 99%

The Na_xMoO₂ Phase Diagram (¹/₂ ≤ x < 1): An Electrochemical Devil’s Staircase

Vitoux¹,

Guignard²,

Suchomel³

et al. 2017

Chem. Mater.

View full text Add to dashboard Cite

Layered sodium transition metal oxides represent a complex class of materials that exhibit a variety of properties, e.g. superconductivity, and can feature in a range of applications, e.g. batteries. Understanding the structure-function relationship is key to developing better materials. In this context, the phase diagram of the NaxMoO2 system has been studied using electrochemistry combined with in situ synchrotron X-ray diffraction experiments. The many steps observed in the electrochemical curve of Na2/3MoO2 during cycling in a sodium battery suggests numerous reversible structural transitions during sodium (de)intercalation between Na0.5MoO2 and Na~1MoO2. In situ X-ray diffraction confirmed the complexity of the phase diagram within this domain, thirteen single phase domains with minute changes in sodium contents. Almost all display superstructure or modulation peaks in their X-ray diffraction patterns suggesting the existence of many NaxMoO2 specific phases that are believed to be characterized by sodium/vacancy ordering as well as Mo-Mo bonds and subsequent Mo-O distances patterning in the structures. Moreover, a room temperature triclinic distortion was evidenced in the composition range 0.58 ≤ x < 0.75, for the first time in a sodium layered oxide system. Monoclinic and triclinic subcell parameters were refined for every NaxMoO2 phase identified. Reversible [MoO2] slab glidings occur during the sodium (de)intercalation. This level of structural detail provides unprecedented insight on the phases present and their evolution which may allow each phase to be isolated and examined in more detail.

show abstract

“…The sample (∼25 mg) was loaded into a cylindrical 3-mm-diameter vanadium can and measured in the temperature range of 1.5-300 K (step 30 K, exposition time 2 h) using an Oxford Instrument cryostat. Rietveld refinements of the crystal and magnetic structures were performed using the JANA2006 program [21] against the data measured in detector banks at average 2θ values of 58 • , 90 • , 122 • , and 154 • , each covering 32 • of the scattering plane. Group-theoretical calculations were done using ISOTROPY [22], ISODISTORT [23], and Bilbao Crystallographic Server software (REPRES [24] and MAGNETIC SYMMETRY AND APPLICATIONS [25]).…”

Section: Methodsmentioning

confidence: 99%

Magnetic structure of an incommensurate phase of La-dopedBiFe0.5Sc0.5O3: Role of antisymmetric exchange interactions

et al. 2015

View full text Add to dashboard Cite

A 20% substitution of Bi with La in the perovskite Bi 1−x La x Fe 0.5 Sc 0.5 O 3 system obtained under high-pressure and high-temperature conditions has been found to induce an incommensurately modulated structural phase. The room-temperature x-ray and neutron powder diffraction patterns of this phase were successfully refined using the I mma(0,0,γ )s00 superspace group (γ = 0.534(3)) with the modulation applied to Bi/La and oxygen displacements. The modulated structure is closely related to the prototype antiferroelectric structure of PbZrO 3 which can be considered as the lock-in variant of the latter with γ = 0.5. Below T N ∼ 220 K, the neutron diffraction data provide evidence for a long-range G-type antiferromagnetic ordering commensurate with the average I mma structure. Based on a general symmetry consideration, we show that the direction of the spins is controlled by the antisymmetric exchange imposed by the two primary structural distortions, namely oxygen octahedral tilting and incommensurate atomic displacements. The tilting is responsible for the onset of a weak ferromagnetism, observed in magnetization measurements, whereas the incommensurate displacive mode is dictated by the symmetry to couple a spin-density wave. The obtained results demonstrate that antisymmetric exchange is the dominant anisotropic interaction in Fe 3+ -based distorted perovskites with a nearly quenched orbital degree of freedom.

show abstract

Crystallographic Computing System JANA2006: General features

Cited by 3,755 publications

References 0 publications

Single-crystal neutron diffraction on γ-LiAlO₂: structure determination and estimation of lithium diffusion pathway

Single-crystal neutron diffraction on γ-LiAlO₂: structure determination and estimation of lithium diffusion pathway

The Na_xMoO₂ Phase Diagram (¹/₂ ≤ x < 1): An Electrochemical Devil’s Staircase

Magnetic structure of an incommensurate phase of La-dopedBiFe0.5Sc0.5O3: Role of antisymmetric exchange interactions

Contact Info

Product

Resources

About

Crystallographic Computing System JANA2006: General features

Cited by 3,755 publications

References 0 publications

Single-crystal neutron diffraction on γ-LiAlO2: structure determination and estimation of lithium diffusion pathway

Single-crystal neutron diffraction on γ-LiAlO2: structure determination and estimation of lithium diffusion pathway

The NaxMoO2 Phase Diagram (1/2 ≤ x < 1): An Electrochemical Devil’s Staircase

Magnetic structure of an incommensurate phase of La-dopedBiFe0.5Sc0.5O3: Role of antisymmetric exchange interactions

Contact Info

Product

Resources

About

Single-crystal neutron diffraction on γ-LiAlO₂: structure determination and estimation of lithium diffusion pathway

Single-crystal neutron diffraction on γ-LiAlO₂: structure determination and estimation of lithium diffusion pathway

The Na_xMoO₂ Phase Diagram (¹/₂ ≤ x < 1): An Electrochemical Devil’s Staircase