Structure of crystallographically challenged materials by profile analysis of atomic pair distribution functions: study of LiMoS2 and mesostructured MnGe4S10.

2001 ◽  
Vol 678 ◽  
Author(s):  
V. Petkov ◽  
K. K. Rangan ◽  
M. G. Kanatzidis ◽  
S.J.L. Billinge
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Profile Analysis ◽  
Three Dimensional ◽  
Distribution Functions ◽  
Unit Cell ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Pair Distribution Functions ◽  
Triclinic Unit Cell

AbstractThe approach of the atomic pair distribution function (PDF) technique to study the structure of materials with significant disorder is considered and successfully applied to LiMoS2 and mesostructured MnGe4S10. We find that LiMoS2 is built of layers of distorted MoS6 octahedra stacked along the c axis of a triclinic unit cell with well-defined Mo-Mo bonding. Mesostructured MnGe4S10 is a three-dimensional framework of “adamantane-like” [Ge4S10] units bridged by Mn atoms.

THE ANALYSIS OF THE ATOMIC PAIR DISTRIBUTION FUNCTION OF PMN-BASED NANOPOWDERS BY X-RAY DIFFRACTION

2012 ◽  
Vol 26 (18) ◽  
pp. 1250118 ◽  
Author(s):  
M. GHASEMIFARD ◽  
GH. H. KHORRAMI
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Three Dimensional ◽  
Ferroelectric Material ◽  
Atomic Scale ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Perovskite Type

The three-dimensional atomic-scale structure around Mg , Nb , Ti and Zr atoms in a series ferroelectric material such as PMN, PZT, PMN-PZT and PMN-PT has been studied using X-ray diffraction ( MoK α), Rietveld refinement and the atomic pair distribution function (PDF) technique. The structure and particle size of the powders was determined by X-ray diffraction and TEM observation. The studies show that the materials are disordered at nanometer length distances. The three-dimensional atomic ordering in PMN-based nanopowders may well be described by a cubic structure of the perovskite type, similar to that occurring in the bulk crystals. At the end, the analyzed data show that the sizes of ZrO 6 octahedral are larger than TiO 6 octahedral.

Structure of nanocrystalline MgFe2O4from X-ray diffraction, Rietveld and atomic pair distribution function analysis

2005 ◽  
Vol 38 (5) ◽  
pp. 772-779 ◽  
Author(s):  
Milen Gateshki ◽  
Valeri Petkov ◽  
Swapan K. Pradhan ◽  
Tom Vogt
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Structural Information ◽  
Function Analysis ◽  
Three Dimensional ◽  
Structural Disorder ◽  
Dimensional Structure ◽  
Spinel Type ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

The three-dimensional structure of nanocrystalline magnesium ferrite, MgFe2O4, prepared by ball milling, has been determined using synchrotron radiation powder diffraction and employing both Rietveld and atomic pair distribution function (PDF) analysis. The nanocrystalline ferrite exhibits a very limited structural coherence length and a high degree of structural disorder. Nevertheless, the nanoferrite possesses a very well defined local atomic ordering that may be described in terms of a spinel-type structure with Mg2+and Fe3+ions almost randomly distributed over its tetrahedral and octahedral sites. The new structural information helps explain the material's unusual magnetic properties.

scholarly journals Atomic pair distribution function analysis of materials containing crystalline and amorphous phases

2005 ◽  
Vol 220 (12/2005) ◽  
Author(s):  
Thomas Proffen ◽  
Katharine L. Page ◽  
Sylvia E. McLain ◽  
Bjørn Clausen ◽  
Timothy W. Darling ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Amorphous Phases ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

scholarly journals Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function

2011 ◽  
Vol 84 (13) ◽  
Author(s):  
Christopher L. Farrow ◽  
Margaret Shaw ◽  
Hyunjeong Kim ◽  
Pavol Juhás ◽  
Simon J. L. Billinge
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Sampling Theorem ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Shannon Sampling Theorem

scholarly journals Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMR

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 8895-8902 ◽  
Author(s):  
E.-E. Bendeif ◽  
A. Gansmuller ◽  
K.-Y. Hsieh ◽  
S. Pillet ◽  
Th. Woike ◽  
...  
Keyword(s):  
Distribution Function ◽  
Solid State ◽  
Solid State Nmr ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Structural Characterisation ◽  
Atomic Pair Distribution Function ◽  
X Ray Scattering ◽  
Atomic Pair

Total X-ray scattering coupled to atomic pair distribution function analysis (PDF) and solid state NMR allowed the identification and structural characterisation of isolated molecules and nanocrystals of sodium nitroprusside confined in mesoporous silica.

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