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Electron density distribution and crystal structure of lithium strontium silicate, Li2SrSiO4

Published online by Cambridge University Press:  29 February 2012

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

Crystal structure of Li2SrSiO4 was reinvestigated by laboratory X-ray powder diffraction. The title compound was trigonal with space group P3121, Z=3, unit-cell dimensions a=0.502 281 (4) nm and c=1.245 520(8) nm, and V=0.272 129(3) nm3. The initial structural model was derived by the direct methods and further refined by the Rietveld method. 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=8.04%, S=1.22, Rp=6.01%, RB=1.50%, and RF=0.66%. Atomic arrangements of the final structural model were in excellent agreement with the three-dimensional electron-density distributions determined by MPF.

Keywords

lithium strontium silicateX-ray powder diffractionRietveld methodmaximum-entropy methodelectron-density distributions

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Type
Technical Articles
Information
Powder Diffraction , Volume 25 , Issue 1 , March 2010, pp. 4 - 8
Copyright
Copyright © Cambridge University Press 2010

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