Measuring accurate single-crystal diffraction data using a Pilatus3 CdTe detector

High-pressure single-crystal diffraction experiments often suffer from the crushing of single crystals due to the application of high pressure. Consequently, only diffraction data resulting from several particles in random orientations is available, which cannot be routinely indexed by commonly used methods designed for single-crystal data. A protocol is proposed to index such diffraction data. The techniques of powder pattern indexing are first used to propose the possible lattice parameters, and then a genetic algorithm is applied to determine the orientation of the reciprocal lattice for each of the particles. This protocol has been verified experimentally.

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Structures of 2 new sulfates, Na2M(SO4)2(M=Co, Ni), with rare SO42-coordination

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314098623 ◽

2014 ◽

Vol 70 (a1) ◽

pp. C137-C137

Author(s):

Allyson Fry ◽

William Phelan ◽

Tyrel McQueen

Keyword(s):

Single Crystal ◽

Diffraction Data ◽

Transition Metal Ions ◽

Spectroscopic Techniques ◽

X Ray Diffraction ◽

Single Crystal Diffraction ◽

Rietveld Refinements ◽

Neutron Powder Diffraction Data ◽

Hard Constraints ◽

Unit Cells

In this study the structures of two new sulfates, Na2M(SO4)2(M=Co, Ni), were determined via both single crystal diffraction and neutron and laboratory X-ray diffraction data. The structural analysis was initiated with single crystal diffraction of the cobalt analogue and while this elucidated the cation positions the oxygen positions were still elusive. Therefore, combined Rietveld refinements of laboratory and neutron powder diffraction data was performed employing both hard constraints and soft restraints. The 5 K neutron data of both compounds are isostructural with the room temperature data as shown by Rietveld refinements. Refinements show that the transition metal ions are in a pseudo octahedral coordination that is better represented by a trigonal bipyramid, where one of the ligands is an edge of a SO42-tetrahedra. This rare coordination of sulfate tetrahedra was corroborated by spectroscopic techniques: UV-vis, Raman, and infrared. Additionally these compounds adopt large unit cells within the space group C2/c: Na2Co(SO4)2vol=4137.17(1)Å3and Na2Ni(SO4)2vol=4080.17(5) Å3.

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High-pressure synthesis of α-PbO2 and its crystal structure at 293, 203, and 113 K from single crystal diffraction data

Solid State Sciences ◽

10.1016/j.solidstatesciences.2005.08.007 ◽

2005 ◽

Vol 7 (11) ◽

pp. 1363-1368 ◽

Cited By ~ 20

Author(s):

Stanislav Filatov ◽

Nikolay Bendeliani ◽

Barbara Albert ◽

Jürgen Kopf ◽

Tatiana Dyuzeva ◽

...

Keyword(s):

Crystal Structure ◽

High Pressure ◽

Single Crystal ◽

Diffraction Data ◽

Single Crystal Diffraction ◽

High Pressure Synthesis ◽

Pressure Synthesis

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Structure of Ce2Pt6Ga15: interplanar disorder from the Ce2Ga3 layers

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768196000481 ◽

1996 ◽

Vol 52 (4) ◽

pp. 580-585 ◽

Cited By ~ 13

Author(s):

G. H. Kwei ◽

A. C. Lawson ◽

A. C. Larson ◽

B. Morosin ◽

E. M. Larson ◽

...

Keyword(s):

Neutron Diffraction ◽

Single Crystal ◽

Diffraction Data ◽

Diffuse Scattering ◽

Heavy Fermion ◽

Neutron Diffraction Data ◽

Crystal Data ◽

Single Crystal Diffraction ◽

X Ray ◽

A Cell

The structure of the heavy fermion compound Ce2Pt6Ga15 has been determined from neutron powder and X-ray/neutron single-crystal diffraction. Examination of symmetry equivalence among the single-crystal data, as well as the good fit of the powder data to the final structural arrangement, with all the atoms on symmetry sites, suggests that the correct space group is P63/mmc. The structure is unusual in that Ce layers have 1/3 of the Ce atoms replaced by groups of three Ga atoms; distances between atoms in these planes suggest this substitution must occur in a concerted fashion. The refined occupancies lead to a stoichiometry near Ce2Pt6Ga15, consistent with such an arrangement. In addition, single-crystal neutron diffraction data show columns of weak diffuse scattering along the <001> axes, suggesting disorder arising from a lack of registration of successive Ce2Ga3 layers (lying half a cell length or 8.27 Å apart along z) and a 3 × 3 × 1 supercell. This disorder is very likely responsible for the low resistance ratio of approximately unity measured for single-crystal samples.

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Profile-fitting method to neutron time-of-flight protein single-crystal diffraction data collected at iBIX

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s0108767317096714 ◽

2017 ◽

Vol 73 (a1) ◽

pp. a336-a337

Author(s):

Naomine Yano ◽

Taro Yamada ◽

Takaaki Josoya ◽

Takashi Ohhara ◽

Ichiro Tanaka ◽

...

Keyword(s):

Single Crystal ◽

Diffraction Data ◽

Time Of Flight ◽

Single Crystal Diffraction ◽

Profile Fitting ◽

Fitting Method ◽

Neutron Time

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Status of the neutron time-of-flight single-crystal diffraction data-processing software STARGazer

Acta Crystallographica Section D Structural Biology ◽

10.1107/s2059798318012081 ◽

2018 ◽

Vol 74 (11) ◽

pp. 1041-1052 ◽

Cited By ~ 6

Author(s):

Naomine Yano ◽

Taro Yamada ◽

Takaaki Hosoya ◽

Takashi Ohhara ◽

Ichiro Tanaka ◽

...

Keyword(s):

Data Processing ◽

Single Crystal ◽

Diffraction Data ◽

Three Dimensional ◽

Time Of Flight ◽

Intensity Data ◽

Single Crystal Diffraction ◽

Data Processing Software ◽

Neutron Time ◽

Processing Software

The STARGazer data-processing software is used for neutron time-of-flight (TOF) single-crystal diffraction data collected using the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC). This software creates hkl intensity data from three-dimensional (x, y, TOF) diffraction data. STARGazer is composed of a data-processing component and a data-visualization component. The former is used to calculate the hkl intensity data. The latter displays the three-dimensional diffraction data with searched or predicted peak positions and is used to determine and confirm integration regions. STARGazer has been developed to make it easier to use and to obtain more accurate intensity data. For example, a profile-fitting method for peak integration was developed and the data statistics were improved. STARGazer and its manual, containing installation and data-processing components, have been prepared and provided to iBIX users. This article describes the status of the STARGazer data-processing software and its data-processing algorithms.

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A parametric approach to single crystal diffraction data analysis

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s010876730508044x ◽

2005 ◽

Vol 61 (a1) ◽

pp. c469-c469

Author(s):

I. R. Evans ◽

J. A. K. Howard ◽

J. S. O. Evans

Keyword(s):

Data Analysis ◽

Single Crystal ◽

Diffraction Data ◽

Parametric Approach ◽

Single Crystal Diffraction

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A remark on ab initio indexing of electron backscatter diffraction patterns

Journal of Applied Crystallography ◽

10.1107/s1600576721009304 ◽

2021 ◽

Vol 54 (6) ◽

Author(s):

Adam Morawiec

Keyword(s):

Single Crystal ◽

Ab Initio ◽

Diffraction Data ◽

Electron Backscatter Diffraction ◽

Single Crystal Diffraction ◽

X Ray ◽

Electron Backscatter ◽

Diffraction Patterns ◽

Backscatter Diffraction

There is a growing interest in ab initio indexing of electron backscatter diffraction (EBSD) patterns. The methods of solving the problem are presented as innovative. The purpose of this note is to point out that ab initio EBSD indexing belongs to the field of indexing single-crystal diffraction data, and it is solved on the same principles as indexing of patterns of other types. It is shown that reasonably accurate EBSD-based data can be indexed by programs designed for X-ray data.

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