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Electron density distribution and crystal structure of lithium barium silicate, Li2BaSiO4

Published online by Cambridge University Press:  29 February 2012

Tatsunari Kudo
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Yoshinori Hirano
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Koichi Momma
Quantum Beam Center, Neutron Scattering Group, National Institute for Materials Science (NIMS), Ibaraki 305-0044, Japan
Koichiro Fukuda*
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
a)Author to whom correspondence should be addressed. Electronic mail:


Crystal structure of Li2BaSiO4 was reinvestigated by laboratory X-ray powder diffraction. The title compound was hexagonal with space group P63cm, Z=6, unit-cell dimensions a=0.810 408(2) nm, c=1.060 829(4) nm, and V=0.603 370(3) nm3. The initial structural model was successfully derived by the direct methods and further refined by the Rietveld method, with the anisotropic atomic displacement parameters being assigned for all atoms. The reliability indices calculated from the Rietveld refinement were Rwp=6.72%, S=1.17, Rp=5.06%, RB=1.86%, and RF=0.98%. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the structural model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The final reliability indices calculated from MPF were Rwp=6.74%, S=1.17, Rp=5.10%, RB=1.49%, and RF=0.69%. Atomic arrangements of the final structural model were in excellent agreement with the three-dimensional electron-density distributions determined by MPF.

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