Refinement of high pressure single-crystal diffraction data using Jana2006

2013 ◽  
Vol 33 (1) ◽  
pp. 196-201 ◽  
Author(s):  
K. Friese ◽  
A. Grzechnik ◽  
J. M. Posse ◽  
V. Petricek
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Single Crystal Diffraction

Indexing of multi-particle diffraction data in a high-pressure single-crystal diffraction experiment

2013 ◽  
Vol 46 (2) ◽  
pp. 387-390 ◽  
Author(s):  
Hui Li ◽  
Xiaodong Li ◽  
Meng He ◽  
Yanchun Li ◽  
Jing Liu ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
High Pressure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Reciprocal Lattice ◽  
Powder Pattern ◽  
Diffraction Experiment ◽  
Crystal Data ◽  
Single Crystal Diffraction

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.

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

2005 ◽  
Vol 7 (11) ◽  
pp. 1363-1368 ◽  
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

High-Pressure Synthesis of α-PbO2 and Its Crystal Structure at 293, 203, and 113 K from Single Crystal Diffraction Data.

ChemInform ◽  
2006 ◽  
Vol 37 (6) ◽  
Author(s):  
Stanislav Filatov ◽  
Nikolay Bendeliani ◽  
Barbara Albert ◽  
Juergen Kopf ◽  
Tatiana Dyuzeva ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Single Crystal Diffraction ◽  
High Pressure Synthesis ◽  
Pressure Synthesis

Structure solution and refinement from powder or single-crystal diffraction data? Pros and cons: An example of the high-pressure β′-polymorph of glycine

2008 ◽  
Vol 23 (4) ◽  
pp. 307-316 ◽  
Author(s):  
Nickolay A. Tumanov ◽  
Elena V. Boldyreva ◽  
Hans Ahsbahs
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structural Model ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Pros And Cons ◽  
Diamond Anvil ◽  
The Difference

The structure of a high-pressure polymorph of glycine (the β′-polymorph formed reversibly at 0.8 GPa from the β-polymorph) was determined from high-resolution X-ray powder diffraction data collected in situ in a diamond anvil cell at nine pressure points up to 2.6 GPa. X-ray powder diffraction study gave a structural model of at least the same quality as that obtained from a single-crystal diffraction experiment. The difference between the powder-diffraction and the single-crystal models is related to the orientation of the NH3-tails and the structure of the hydrogen-bonds network. The phase transition between the β- and β′-polymorphs is reversible and preserves a single crystal intact. No transformations were observed between the β-, α-, and β′-polymorphs on compression and decompression, although the α- and β′-polymorphs belong to the same space group (P21/c). The instability of the β- and γ-forms with pressure can be predicted easily when considering the densities of their structures versus pressure. The direction of the transformation (i.e., which of the high-pressure polymorphs is formed) is determined by structural filiation between the parent and the high-pressure phases because of the kinetic control of the transformations.

Synthesis and Crystal Structure of the Iron Borate Fe2B2O5

2009 ◽  
Vol 64 (5) ◽  
pp. 491-498 ◽  
Author(s):  
Stephanie C. Neumair ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Single Crystal ◽  
Diffraction Data ◽  
Iron Borate ◽  
Single Crystal Diffraction ◽  
Synthesis And Crystal Structure ◽  
Data Space ◽  
High Pressure High Temperature

Fe2B2O5, synthesized under mild high-pressure / high-temperature conditions of 3 GPa and 960 ◦C, possesses a structure isotypic to the triclinic pyroborates M2B2O5 with M = Mg, Mn, Co, and Cd. Although the parameter pressure is not essential to the synthesis of Fe2B2O5, the specific conditions enhance the crystallinity of the product. Therefore, the crystal structure of the iron pyroborate Fe2B2O5 could be determined via single crystal diffraction data [space group P1̄ (Z = 4) with the parameters a = 323.1(1), b = 615.7(2), c = 935.5(2) pm, α = 104.70(3), β = 90.82(3), γ = 91.70(3)◦, V = 0.1799(1) nm3, R1 = 0.0409, and wR2 = 0.0766 (all data)]. The structure is built up from layers of isolated pyroborate units ([B2O5]4−), which are composed of two corner-sharing BO3 triangles. These pyroborate layers serve to bridge 4×1 ribbons of edge-sharing FeO6 octahedra by both edgeand corner-sharing.

Single crystal diffraction with X-rays and neutrons: High quality at high pressure?

1996 ◽  
Vol 14 (4-6) ◽  
pp. 341-352 ◽  
Author(s):  
W. F. Kuhs ◽  
F. C. Bauer ◽  
R. Hausmann ◽  
H. Ahsbahs ◽  
R. Dorwarth ◽  
...  
Keyword(s):  
High Pressure ◽  
Single Crystal ◽  
X Rays ◽  
High Quality ◽  
Single Crystal Diffraction

Leverage analysis of X-ray single crystal diffraction data from orthopyroxene and pigeonite

2002 ◽  
Vol 14 (4) ◽  
pp. 773-783 ◽  
Author(s):  
Marcello Merli ◽  
Fernando Cámara ◽  
Chiara Domeneghetti ◽  
Vittorio Tazzoli
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
Single Crystal Diffraction ◽  
X Ray

scholarly journals Pressure-and temperature induced phase transitions, piezochromism, NLC behaviour and pressure controlled Jahn–Teller switching in a Cu-based framework

2020 ◽  
Vol 11 (33) ◽  
pp. 8793-8799
Author(s):  
Charles J. McMonagle ◽  
Priyanka Comar ◽  
Gary S. Nichol ◽  
David R. Allan ◽  
Jesús González ◽  
...  
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Single Crystal ◽  
Spectroscopic Techniques ◽  
Single Crystal Diffraction ◽  
Jahn Teller ◽  
Pressure Controlled

In situ high-pressure single-crystal diffraction and spectroscopic techniques have been used to study a previously unreported Cu-framework bis[1-(4-pyridyl)butane-1,3-dione]copper(ii) (CuPyr-I).

A synchrotron X-ray diffraction analysis of near-stoichiometric LiNbO3

2001 ◽  
Vol 216 (8) ◽  
Author(s):  
B. Etschmann ◽  
N. Ishizawa ◽  
V. Streltsov ◽  
S. Oishi
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Single Crystal Diffraction ◽  
X Ray

AbstractSingle-crystal diffraction data was collected at 120 and 294 K for an approximately spherical LiNbO

Sign in / Sign up

Export Citation Format

Share Document