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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: [email protected]
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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
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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References

Altomare, A., Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., and Rizzi, R. (1999). “EXPO: A program for full powder pattern decomposition and crystal structure solution,” J. Appl. Crystallogr. JACGAR 32, 339–340 .10.1107/S0021889898007729CrossRefGoogle Scholar
Balic-Zunic, T. and Vickovic, I. (1996). “IVTON: Program for the calculation of geometrical aspects of crystal structures and some crystal chemical applications,” J. Appl. Crystallogr. JACGAR 29, 305–306.CrossRefGoogle Scholar
Baur, W. H. (1971). “Prediction of bond length variations in silicon-oxygen bonds,” Am. Mineral. AMMIAY 56, 1573–1599.Google Scholar
Brese, N. E. and O’Keeffe, M. (1991). “Bond-valence parameters for solids,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 47, 192–197 .10.1107/S0108768190011041CrossRefGoogle Scholar
Brown, I. D. and Altermatt, D. (1985). “Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 41, 244–247 .10.1107/S0108768185002063CrossRefGoogle Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. JACGAR 1, 108–113 .10.1107/S002188986800508XCrossRefGoogle Scholar
Dong, C. (1999). “PowderX: Windows-95-based program for powder X-ray diffraction data processing,” J. Appl. Crystallogr. JACGAR 32, 838.10.1107/S0021889899003039CrossRefGoogle Scholar
Gard, J. A. and West, A. R. (1973). “Preparation and crystal structure of Li2CaSiO4 and isostructural Li2CaGeO4,” J. Solid State Chem. JSSCBI 7, 422–427 .10.1016/0022-4596(73)90171-0CrossRefGoogle Scholar
Gelato, L. M. and Parthé, E. (1987). “STRUCTURE TIDY: A computer program to standardize crystal structure data,” J. Appl. Crystallogr. JACGAR 20, 139–143 .10.1107/S0021889887086965CrossRefGoogle Scholar
Haferkorn, B. and Meyer, G. (1998). “Li2EuSiO4, an europium(II) lithosilicate. Eu[(Li2Si)O4],” Z. Anorg. Allg. Chem. ZAACAB 624, 1079–1081 .10.1002/(SICI)1521-3749(199807)624:7<1079::AID-ZAAC1079>3.0.CO;2-Y3.0.CO;2-Y>CrossRefGoogle Scholar
He, H., Fu, R., Wang, H., Song, X., Pan, Z., Zhao, X., Zhang, X., and Cao, Y. (2008). “Li2SrSiO4:Eu2+ phosphor prepared by the Pechini method and its application in white light emitting diode,” J. Mater. Res. JMREEE 23, 3288–3294 .10.1557/jmr.2008.0394CrossRefGoogle Scholar
Izumi, F. (2004). “Beyond the ability of Rietveld analysis: MEM-based pattern fitting,” Solid State Ionics SSIOD3 172, 1–6 .10.1016/j.ssi.2004.04.023CrossRefGoogle Scholar
Izumi, F. and Dilanian, R. A. (2002). “Structure refinement based on the maximum-entropy method from powder diffraction data,” in Recent Research Developments in Physics, edited by Pandalai, S. G. (Transworld Research Network, Trivandrum), Vol. 3, Pt. II, pp. 699–726.Google Scholar
Izumi, F., Kumazawa, S., Ikeda, T., Hu, W.-Z., Yamamoto, A., and Oikawa, K. (2001). “MEM-based structure-refinement system REMEDY and its applications,” Mater. Sci. Forum MSFOEP 378–381, 59–64 .10.4028/www.scientific.net/MSF.378-381.59CrossRefGoogle Scholar
Izumi, F. and Momma, K. (2007). “Three-dimensional visualization in powder diffraction,” Solid State Phenom. DDBPE8 130, 15–20 .10.4028/www.scientific.net/SSP.130.15CrossRefGoogle Scholar
Kim, J., Ahn, D., Kulshreshtha, C., Sohn, K.-S., and Shin, N. (2009). “Lithium barium silicate, Li2BaSiO4, from synchrotron powder data,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 65, i14–i16.10.1107/S0108270109006118CrossRefGoogle ScholarPubMed
Kulshreshtha, C., Sharma, A. K., and Sohn, K.-S. (2009a). “Effect of local structures on the luminescence of Li2(Sr,Ca,Ba)SiO4:Eu2+,” J. Electrochem. Soc. JESOAN 156, J52–J56.10.1149/1.3065098CrossRefGoogle Scholar
Kulshreshtha, C., Shin, N., and Sohn, K.-S. (2009b). “Decay behavior of Li2(Sr,Ba,Ca)SiO4:Eu2+ phosphors,” Electrochem. Solid-State Lett. ESLEF6 12, J55–J57.10.1149/1.3094051CrossRefGoogle Scholar
Makovicky, E. and Balic-Zunic, T. (1998). “New measure of distortion for coordination polyhedra,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 54, 766–773 .10.1107/S0108768198003905CrossRefGoogle Scholar
Momma, K. and Izumi, F. (2008). “VESTA: A three-dimensional visualization system for electronic and structural analysis,” J. Appl. Crystallogr. JACGAR 41, 653–658 .10.1107/S0021889808012016CrossRefGoogle Scholar
Parthé, E. and Gelato, L. M. (1984). “The standardization of inorganic crystal-structure data,” Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 40, 169–183 .10.1107/S0108767384000416CrossRefGoogle Scholar
Rietveld, H. M. (1967). “Line profiles of neutron powder-diffraction peaks for structure refinement,” Acta Crystallogr. ABCRE6 22, 151–152 .10.1107/S0365110X67000234CrossRefGoogle Scholar
Saradhi, M. P. and Varadaraju, U. V. (2006). “Photoluminescence studies on Eu2+-activated Li2SrSiO4—A potential orange-yellow phosphor for solid-state lighting,” Chem. Mater. CMATEX 18, 5267–5272 .10.1021/cm061362uCrossRefGoogle Scholar
Shannon, R. D. (1976). “Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides,” Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 32, 751–767 .10.1107/S0567739476001551CrossRefGoogle Scholar
Smith, G. S. and Snyder, R. L. (1979). “FN: A criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing,” J. Appl. Crystallogr. JACGAR 12, 60–65 .10.1107/S002188987901178XCrossRefGoogle Scholar
Takata, M., Nishibori, E., and Sakata, M. (2001). “Charge density studies utilizing powder diffraction and MEM. Exploring of high c superconductors, C60 superconductors and manganites,” Z. Kristallogr. ZEKRDZ 216, 71–86 .10.1524/zkri.216.2.71.20335CrossRefGoogle Scholar
Toraya, H. (1990). “Array-type universal profile function for powder pattern fitting,” J. Appl. Crystallogr. JACGAR 23, 485–491 .10.1107/S002188989000704XCrossRefGoogle Scholar
Werner, P. E., Eriksson, L., and Westdahl, M. (1985). “TREOR: A semi-exhaustive trial-and-error powder indexing program for all symmetries,” J. Appl. Crystallogr. JACGAR 18, 367–370 .10.1107/S0021889885010512CrossRefGoogle Scholar
Young, R. A. (1993). The Rietveld Method, edited by Young, R. A. (Oxford University Press, Oxford), pp. 1–38.CrossRefGoogle Scholar
Zhang, X., He, H., Li, Z., Yu, T., and Zou, Z. (2008). “Photoluminescence studies on Eu2+ and Ce3+-doped Li2SrSiO4,” J. Lumin. JLUMA8 128, 1876–1879 .10.1016/j.jlumin.2008.05.021CrossRefGoogle Scholar