X-Ray and neutron powder diffraction studies of the crystal structure of vitamin K3Electronic supplementary information (ESI) available: X-ray powder diffraction data. See http://www.rsc.org/suppdata/nj/b3/b306072a/

2004 ◽  
Vol 28 (3) ◽  
pp. 406 ◽  
Author(s):  
Harriott Nowell ◽  
J. Paul Attfield
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Supplementary Information ◽  
Powder Diffraction Data ◽  
X Ray

Neutron Diffraction from Novel Materials

MRS Bulletin ◽  
1999 ◽  
Vol 24 (12) ◽  
pp. 24-28
Author(s):  
Paolo G. Radaelli ◽  
James D. Jorgensen
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Inorganic Crystal Structure Database ◽  
Powder Diffraction Data ◽  
New Materials ◽  
X Ray

The discovery and development of new materials is the foundation of the science and technology “food chains.” Examples of new materials with novel properties that have stimulated new scientific questions and/or led to new technologies include liquid crystals, advanced batteries, structural ceramics, dielectrics, ferroelectrics, catalysts, high-temperature superconductors, har dmagnets, and magnetoresistive devices. Establishing the crystal structure of a newly discovered Compound is a mandatory first step, but the most important contribution of diffraction techniques is to provide an understanding of the relationships among chemical composition, crystal structure, and physical behavior. In this way, diffraction experiments provide critical Information for testing theories that explain novel behavior and guide the optimization of new materials to meet the demands of emerging technologies.The first samples of newly discovered materials are often polycrystalline. With state-of-the-art neutron powder diffraction data and Rietveld refinement techniques, for structures of modest complexity, the precision for atom positions rivals that obtained by single-crystal diffraction. Rietveld refinement is a method of obtaining accurate values for atom positions and other structural parameters from powder diffraction data by least-squares fitting of a calculated model to the full diffraction pattern. As evidence of thi s success, the Inorganic Crystal Structure Database contains 6044 entries from neutron powder diffraction, 7096 from laboratory x-ray powder diffraction, an d 228 from Synchrotron x-ray powder diffraction. Other reasons for the rapidly growing impact of neutron diffraction include the favorable neutron-scattering cross sections for light elements, the sensitivity to magnetic moments, and the ability to penetrate special sample environments for in situ studies. These strengths are widely accepted and have been exploited for many years. Previous reviews have focused on these topics.

A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data

1998 ◽  
Vol 213 (1) ◽  
pp. 1-3 ◽  
Author(s):  
V. V. Chernyshev ◽  
H. Schenk
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Molecular Structures ◽  
Search Procedure ◽  
Grid Search ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Neutron Powder Diffraction Data

AbstractAn efficient grid search procedure successfully applied to the solution of three unknown molecular structures from X-ray and neutron powder diffraction data is presented.

Synthesis and crystal structure of the pyrovanadate Na2ZnV2O7

2005 ◽  
Vol 20 (3) ◽  
pp. 189-192 ◽  
Author(s):  
Alexander P. Tyutyunnik ◽  
Vladimir G. Zubkov ◽  
Ludmila L. Surat ◽  
Boris V. Slobodin ◽  
Gunnar Svensson
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Type Structure ◽  
Powder Diffraction Data ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Neutron Powder Diffraction Data ◽  
Tetragonal Unit Cell

The compound Na2ZnV2O7 with an åkermanite-type structure has been synthesized. It has a tetragonal unit cell, a=8.2711(4), c=5.1132(2) Å, and crystallizes with P-421m symmetry, Z=2. Its crystal structure has been refined from a combination of X-ray and neutron powder diffraction data. The structure contains layers of corner-sharing VO4 and ZnO4 tetrahedra, the former in pairs forming pyrovanadate V2O7 units. The sodium atoms are positioned between the layers, with a distorted antiprismatic coordination of oxygen atoms.

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