Crystal structure of complex organic compound by powder diffraction methods

Crystal structure of (Li0.5K0.5)2C03 by neutron powder diffraction analysis

The crystal structure of (Li0.5K0.5)2C03 was determined by neutron powder diffraction. A final weighted R-factor of 4.54% was obtained for the refinement of 2373 reflections by the Rietveld method from a sample synthesized using 7Li2CO3 and K2CO3 (99.9% pure). Slight distortion of the CO$units in the monoclinic cell was observed; the O( 1)-C-0(2) angle and CO(3) length are larger than those for...

Direct Methods Optimised for Solving Crystal Structure by Powder Diffraction Data: Limits, Strategies, and Prospects

The ab-initio crystal structure solution by powder diffraction data requires great efforts because of the collapse of the experimental information onto the one dimensional 2θ axis of the pattern. Different strategies will be described aiming at improving the process of extraction of the integrated intensities from the experimental pattern in order to make more straightforward the structure solu...

Understanding the Crystal Structure of Layered LiNi0.5Mn0.5O2 by Electron Diffraction and Powder Diffraction Simulation

Advanced Materials for Microand Nano-Systems, Singapore-MIT Alliance, Singapore 117576 Department of Materials Science and Engineering, Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA Department of Chemistry, State University of New York at Stony Brook, Stony Brook, New York 11794, USA Brookhaven National Laboratory, Materials Sci...

Crystal Structure of Non-molecular Compounds from Powder Diffraction

Methods of structure determination from powder diffraction of non-molecular compounds (inorganics, extended solids, intermetallic compounds, etc.) are reviewed. They work either in reciprocal space or in direct space. Those working in reciprocal space use algorithms known from single crystal works (direct methods and Patterson synthesis) and need decomposition of powder patterns to individual r...

The Crystal Structure of Aspartame Anhydrate from Powder Diffraction Data