Hostname: page-component-78c5997874-s2hrs Total loading time: 0 Render date: 2024-11-13T00:55:58.639Z Has data issue: false hasContentIssue false
  • English
  • Français

Crystal structure of calcium cobalt orthophosphate, CaCo[Ca0.1Co0.9](PO4)2

Published online by Cambridge University Press:  01 March 2012

Koichiro Fukuda ,
Hajime Hasegawa ,
Tomoyuki Iwata  and
Shinobu Hashimoto
Koichiro Fukuda*
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Hajime Hasegawa
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
Shinobu Hashimoto
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
*
a)Electronic mail: [email protected]
Get access Rights & Permissions [Opens in a new window]

Abstract

Crystal structure of Ca1.1Co1.9(PO4)2 was successfully determined from laboratory X-ray powder diffraction data (Co Kα) using direct methods and the Rietveld refinement. The crystal structure was found to be monoclinic (space group P21∕n, Z=4) with lattice dimensions of a=1.452 67(5) nm, b=0.494 34(1) nm, c=0.867 50(3) nm, β=92.316(1)°, and V=0.622 45(3) nm3. The final reliability indices calculated from the Rietveld refinement were Rwp=3.93%, Rp=3.02%, RB=4.10%, and S=1.48. Both Co and Ca atoms were distributed over the 2a and 2d sites with a preference of Ca at the 2d site. The coexistence of Co and Ca on the 2a and 2d sites is indispensable for stabilizing Ca1.1Co1.9(PO4)2 in the Ca3(PO4)2-Co3(PO4)2 system.

Keywords

calcium cobalt orthophosphatecrystal structurepowder diffractiondirect methodsRietveld refinement
Type
Technical Articles
Information
Powder Diffraction , Volume 21 , Issue 3 , September 2006 , pp. 220 - 224
Copyright
Copyright © Cambridge University Press 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

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 10.1107/S0021889898007729 32, 339–340.CrossRefGoogle Scholar
Balic-Zunic, T. and Vickovic, I. (1996). “IVTON - A program for the calculation of geometrical aspects of crystal structures and some crystal chemical applications,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889895015081 29, 305–306.CrossRefGoogle Scholar
Bircsak, Z. and Harrison, W. T. A. (1998). “Barium cobalt phosphate, BaCo2(PO4)2,” Acta Crystallogr., Sect. C: Cryst. Commun. ASBSDK 54, 1554–1556.CrossRefGoogle Scholar
Brese, N. E. and O’Keeffe, M. (1991). “Bond-valence parameters for solids,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 10.1107/S0108768190011041 47, 192–197.CrossRefGoogle 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 10.1107/S0108768185002063 41, 244–247.CrossRefGoogle Scholar
Cruickshank, D. W. J. (1964). “Refinements of structures containing bonds between Si, P, S, or Cl and O or N. I. NaPO3NH3,” Acta Crystallogr. ACCRA9 10.1107/S0365110X64001633 17, 671–672.CrossRefGoogle Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. JACGAR 10.1107/S002188986800508X 1, 108–113.CrossRefGoogle Scholar
Dong, C. (1999). “PowderX: Windows-95-based program for powder X-ray diffraction data processing,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889899003039 32, 838.CrossRefGoogle Scholar
ElBali, B., Boukhari, A., Holt, E. M., and Aride, J. (1993). “Strontium dicobalt orthophosphate.” J. Crystallogr. Spectrosc. Res. JCREDB 23, 1001–1004.CrossRefGoogle Scholar
Fuchs, L. H. (1967). “Stanfieldite. New phosphate mineral from stony iron meteorites,” Science SCIEAS 158, 910–911.CrossRefGoogle ScholarPubMed
Izumi, F. and Ikeda, T. (2000). “A Rietveld-analysis program RIETAN-98 and its applications to zeolites,” Mater. Sci. Forum MSFOEP 321–324, 198–203.CrossRefGoogle Scholar
Romdhane, S. S., Legrouri, A., Lenzi, J., Bonel, G., and Lenzi, M. (1984). “Preparation and physicochemical study of mixed orthophosphates of calcium and cobalt,” Rev. Chim. Miner. RVCMA8 21, 299–310.Google 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 10.1107/S0567739476001551 32, 751–767.CrossRefGoogle Scholar
Smith, G. S. and Snyder, R. L. (1979). “F N: A criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing,” J. Appl. Crystallogr. JACGAR 10.1107/S002188987901178X 12, 60–65.CrossRefGoogle Scholar
Theodoret, , Lenzi, J., Roux, P., Bonel, G., and Lenzi, M. (1987). “Behavior under high pressure of mixed calcium and cobalt orthophosphates (Ca3−xCox(PO4)2,0.40<x⩽3),” Rev. Chim. Miner. RVCMA8 24, 478–488.Google Scholar
Toraya, H. (1990). “Array-type universal profile function for powder pattern fitting,” J. Appl. Crystallogr. JACGAR 10.1107/S002188989000704X 23, 485–491.CrossRefGoogle 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 10.1107/S0021889885010512 18, 367–370.CrossRefGoogle Scholar
Young, R. A. (1993). “Introduction to the Rietveld method,” in The Rietveld Method, edited by Young, R. A. (Oxford University Press, Oxford, UK), pp. 1–38.CrossRefGoogle Scholar