Ab initio structure determination of LiCF 3SO 3 from X-ray powder diffraction data using entropy maximization and likelihood ranking

Abstract

Entropy maximization combined with likelihood ranking has been applied to the determination of a previously unknown inorganic crystal structure—lithium triflate, LiCF 3SO 3—from X-ray powder diffraction data. This technique partitions the intensities of overlapping reflections in a rational fashion and has the potential to solve more complex structures from powder diffraction data than has been possible previously. Structure solution of LiCF 3SO 3 by this technique revealed a partially determined structure which was completed via difference Fourier and Rietveld refinement methods. Final refinement of the structure involved the use of both X-ray and neutron powder diffraction data. The structure is in the monoclinic system, space group P2 1 c , a = 10.2432(2) Å, b = 5.0591(1)Å, c = 9.5592(3)Å, β = 90.319(2)°.