Crystal structure refinement of bifluorides MHF2 (M = Na, NH4, Rb). Crystal structures of Rb5F4(HF2) · 2H2O and RbF · H2O

2005 ◽  
Vol 50 (5) ◽  
pp. 773-778 ◽  
Author(s):  
S. I. Troyanov
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Refinement ◽  
Crystal Structure Refinement

scholarly journals DSR: enhanced modelling and refinement of disordered structures withSHELXL

2015 ◽  
Vol 48 (3) ◽  
pp. 933-938 ◽  
Author(s):  
Daniel Kratzert ◽  
Julian J. Holstein ◽  
Ingo Krossing
Keyword(s):  
Crystal Structure ◽  
Computer Program ◽  
Crystal Structures ◽  
Model Building ◽  
Structure Refinement ◽  
Crystal Structure Refinement ◽  
Molecular Fragments ◽  
Acta Cryst ◽  
Disordered Structures ◽  
Placement Procedure

One of the remaining challenges in single-crystal structure refinement is the proper description of disorder in crystal structures. This paper describes a computer program that performs semi-automatic modelling of disordered moieties inSHELXL[Sheldrick (2015).Acta Cryst.C71, 3–8.]. The new program contains a database that includes molecular fragments and their corresponding stereochemical restraints, and a placement procedure to place these fragments on the desired position in the unit cell. The program is also suitable for speeding up model building of well ordered crystal structures.

scholarly journals Texture and structural refinement using neutron diffraction data from molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy

2009 ◽  
Vol 24 (4) ◽  
pp. 315-326 ◽  
Author(s):  
Husin Sitepu
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Crystal Structures ◽  
Spherical Harmonic ◽  
Structure Refinement ◽  
Preferred Orientation ◽  
Composition Analysis ◽  
Crystal Structure Refinement ◽  
Structural Refinement ◽  
Spherical Harmonic Models

Preferred orientation or texture is a common feature of experimental powder patterns. The mathematics of two commonly used models for preferred orientation—the March-Dollase and the generalized spherical-harmonic models—is reviewed. Both models were applied individually to neutron powder data from uniaxially pressed molybdite (MoO3) and calcite (CaCO3) powders in Rietveld analyses, as well as the as-received powders. The structural refinement results are compared to single-crystal structures. The results indicate that reasonable refinement of crystal structures can be obtained using either the March model or generalized spherical-harmonic description. However, the generalized spherical-harmonic description provided better Rietveld fits than the March model for the molybdite and calcite. Therefore, the generalized spherical-harmonic description is recommended for correction of preferred orientation in neutron diffraction analysis for both crystal structure refinement and phase composition analysis. Subsequently, the generalized spherical-harmonic description is extended to crystal structure refinement of annealed and the aged polycrystalline Ni-rich Ni50.7Ti49.30 shape memory alloys.

Iron in kornerupine; a57Fe Moessbauer spectroscopic study and comparison with single-crystal structure refinement

1999 ◽  
Vol 84 (4) ◽  
pp. 536-549 ◽  
Author(s):  
Edward S. Grew ◽  
Guenther J. Redhammer ◽  
Georg Amthauer ◽  
Mark A. Cooper ◽  
Frank C. Hawthorne ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Spectroscopic Study ◽  
Structure Refinement ◽  
Single Crystal Structure ◽  
Crystal Structure Refinement

Crystal and powder XRD data of Mg3(PO4)2-III: High-temperature and high-pressure form

1995 ◽  
Vol 10 (4) ◽  
pp. 293-295 ◽  
Author(s):  
F. Brunet ◽  
C. Chopin ◽  
A. Elfakir ◽  
M. Quarton
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Single Crystal ◽  
Diffraction Pattern ◽  
Structure Refinement ◽  
Powder Xrd ◽  
Single Crystal Structure ◽  
Crystal Structure Refinement ◽  
Pressure Form

A new diffraction pattern of the high-temperature and high-pressure polymorph Mg3(PO4)2-III (PDF 43-500) is given and indexed on the basis of a single-crystal structure refinement. It allows diffractogram indexing of the isostructural high-temperature and high-pressure form of Co3(PO4)2 (PDF 43-499).

Indigo: Crystal structure refinement based on synchrotron data

1988 ◽  
Vol 184 (3-4) ◽  
pp. 269-273 ◽  
Author(s):  
Peter Süsse ◽  
Manfred Steins ◽  
Vladimir Kupcik
Keyword(s):  
Crystal Structure ◽  
Structure Refinement ◽  
Crystal Structure Refinement

Crystal structure refinement for trans-[Pd(NO3)2(H2O)2]

2007 ◽  
Vol 48 (6) ◽  
pp. 1152-1155 ◽  
Author(s):  
S. P. Khranenko ◽  
I. A. Baidina ◽  
S. A. Gromilov
Keyword(s):  
Crystal Structure ◽  
Structure Refinement ◽  
Crystal Structure Refinement
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