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Rietveld refinement of X-ray powder diffraction data of Sm0.55Sr0.45MnO3 polycrystalline material

Published online by Cambridge University Press:  03 November 2015

G. Murugesan ,
R. Nithya  and
S. Kalainathan
G. Murugesan
Affiliation:
Centre for Crystal Growth, School of Advanced Sciences, VIT University, Vellore-632 014, Tamil Nadu, India
R. Nithya*
Affiliation:
Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603 102, Tamil Nadu, India
S. Kalainathan
Affiliation:
Centre for Crystal Growth, School of Advanced Sciences, VIT University, Vellore-632 014, Tamil Nadu, India
*
a) Author to whom correspondence should be addressed. Electronic mail: nithyar2002@yahoo.co.in

Abstract

Polycrystalline Sm0.55Sr0.45MnO3 was prepared by solid-state reaction at 1300 °C. Single phase of the compound was analysed by a powder X-ray diffraction technique. The powder pattern of Sm1−x Srx MnO3 was indexed and refined using a General Structure Analysis System (GSAS) to an orthorhombic structure with space group Pnma, a = 5.4323(7), b = 7.6585(4), and c = 5.4343(7) Å.

Keywords

Sm0.55Sr0.45MnO3colossal magnetoresistancepervoskite

Information

Type
Data Reports
Information
Powder Diffraction , Volume 31 , Issue 1 , March 2016 , pp. 77 - 79
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Copyright
Copyright © International Centre for Diffraction Data 2015 

I. INTRODUCTION

Perovskite manganites (RMnO3, R—rare-earth element) have attracted the scientific community for the past decade due to their unusual magnetic and electric properties (Abdel-Latif, Reference Abdel-Latif2012). Manganites exhibiting colossal magnetoresistance have gained attention due to their wide applications in the field of spin electronics (Srivastava et al., Reference Srivastava, Sandeep, Siwach, Amarjeet, Awana, Maurya and Singh2013). Among the various hole-doped rare-earth manganites, Sm1−x Sr x MnO3 (SSMO) is unique because this system exhibits colossal magnetoresistance (CMR) in a wide hole doping range from x = 0.3 to 0.52 with insulator metal transitions. For x = 0.3–0.52, the ground states are ferromagnetic metallic and become antiferromagnetic insulator for x > 0.52 (Srivastava et al., Reference Srivastava, Sandeep, Siwach, Amarjeet, Awana, Maurya and Singh2013). Damay et al. (Reference Damay, Nguyen, Maignana, Hervieu and Raveau1996) observed maximum CMR corresponding to x = 0.44 in the SSMO system, whereas Abramovich et al. (Reference Abramovich, Koroleva and Michurin2003) reported magnetic inhomogeneous ground state consisting of ferromagnetic, antiferromagnetic, and charge-ordering antiferromagnetic clusters for x = 0.4 and 0.45. Further Abramovich et al. (Reference Abramovich, Koroleva, Michurin, Gorbenko and Kaul2000) found 44% CMR accompanied by a magnetostriction of ~−10−4 under low magnetic field of 9.0 kOe in the Curie temperature region in Sm0.55Sr0.45MnO3. In general, compounds with ratio of Mn3+/Mn4+ > 1 are known to display ferromagnetic ground states (Abdelhadi and Ziq, Reference Abdelhadi and Ziq2013). By altering this ratio of manganese ions in manganites, magnetic properties can be changed. In view of this, it would be interesting to investigate the effect of iron substitution at Mn site where the ratio of the manganese ions changes. Hence, we have undertaken a systematic study of Sm0.55Sr0.45Mn1−x Fe x O3 and we report here the powder X-ray diffraction (PXRD) pattern of the pristine compound, Sm0.55Sr0.45MnO3 in this series of compounds Sm0.55Sr0.45Mn1−x Fe x O3.

II. EXPERIMENTAL

A. Synthesis

Polycrystalline Sm0.55Sr0.45MnO3 was prepared by solid-state reaction. Powders of Sm2O3, SrCO3, and Mn2O3 (4 N) were taken in stoichiometric ratios. The starting compounds were preheated at 700 °C to remove moisture. SSMO powders were obtained by mixing the starting compounds using a mortar and pestle. The prepared powder was heated to 1300 °C for 12 h in air with intermediate grinding.

B. Data collection

PXRDpatterns were recorded at room temperature using a STOE X-ray powder diffractometer operated in Bragg–Brentano geometry with fixed slits. CuK α radiation (1.5406 Å) operated at 40 kV and 30 mA was used to record the diffraction data. The 2θ scan range was from 20° to 90° with a step size of 0.05° and a count time of 25 s step−1. The powder was loaded in a zero background (911) Si single-crystal wafer holder.

III. RESULTS

The powder diffraction pattern (experimental) for the SSMO powder is shown in Figure 1. Rietveld refinement of powder diffraction pattern was performed using GSAS program (Larson and Von Dreele, Reference Larson and Von Dreele2000). Linear interpolation function was used to fit the background intensity (solid green line). Diffraction peaks were fitted using pseudo-Voigt function. Cell constants, R-factors and fractional coordinates of all the ions along with their occupancy corresponding to the final refinement are tabulated in Tables I and II, respectively. The solid blue colour line shown in Figure 1 is the calculated powder pattern. The difference between the calculated and experimental patterns is shown in solid black line. The expected Bragg diffraction peaks as per the space group (Pnma) which was used for refinement is shown at the bottom of the figure (vertical lines). Inset in Figure 1 shows the crystal structure of SSMO drawn by Vesta software (Momma and Izumi, Reference Momma and Izumi2013). The experimental peaks were indexed using PowderX software (Dong, Reference Dong1999); the cell parameters were refined with Pnma space group. Typical bond lengths and bond angles involving metal–oxygen are listed in Table III. The results of the peak indexing are given in Table IV.

Figure 1.

(Color online) Rietveld refinement of X-ray diffraction data of Sm0.55Sr0.45MnO3 powder. Inset shows the SSMO structure and distorted MnO6 octahedra.

Table I.

Refinement parameters of SSMO.

Table II.

Fractional coordinates after the final refinement.

Table III.

Selected bond lengths of SSMO.

Table IV.

Powder diffraction data of SSMO.

IV. CONCLUSION

Structure refinement of SSMO was done which showed that the compound crystallizes in a distorted orthorhombic perovskite structure. The PXRD data that have been generated for this composition can be included into the PDF database as a new entry.

SUPPLEMENTARY MATERIALS

The supplementary material for this article can be found at http://dx.doi.org/10.1017/S0885715615000792

ACKNOWLEDGEMENTS

G. Murugesan would like to thank UGC-DAE CSR for the financial support and VIT University management for their constant encouragement.

References

Abdelhadi, M. M. and Ziq, K. A. (2013). “Effect of Mn-site doping with nickel on the electric and magnetic properties of Sm0.55Sr0.45MnO3 manganites,” J. Supercond. Nov. Magn. 26, 1445–1450.CrossRefGoogle Scholar
Abdel-Latif, I. A. (2012). “Rare earth manganites and their applications,” J. Phys. 1, 15–31.Google Scholar
Abramovich, A. I., Koroleva, L. I., Michurin, A. V., Gorbenko, O. Y., and Kaul, A. R. (2000). “Relationship between colossal magneto resistance and giant magnetostriction at curie point in Sm0.55Sr0.45MnO3 ,” Physica B 293, 38–43.CrossRefGoogle Scholar
Abramovich, A. I., Koroleva, L. I., and Michurin, A. V. (2003). “Anomalies of magnetic, electric and elastic properties of Sm1−xSrxMnO3 manganites due to phase separation,” J. Magn. Magn. Mater. 258–259, 319–322.CrossRefGoogle Scholar
Damay, F., Nguyen, N., Maignana, A., Hervieu, M., and Raveau, B. (1996). “Colossal magnetoresistance properties of samarium based manganese perovskites,” Solid State Commun. 98, 997–1001.CrossRefGoogle Scholar
Dong, C. (1999). “PowderX: Windows-95-based program for powder X-ray diffraction data processing,” J. Appl. Crystallogr. 32, 4.CrossRefGoogle Scholar
Larson, A. C. and Von Dreele, R. B. (2000). General Structure Analysis System (GSAS) (Los Alamos National Laboratory Report LAUR 86–748).Google Scholar
Momma, K. and Izumi, F. (2013). ” VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data”, J. Appl. Crystallogr. 44, 1272–1276.CrossRefGoogle Scholar
Srivastava, M. K., Sandeep, S., Siwach, P. K., Amarjeet, K., Awana, V. P. S., Maurya, K. K., and Singh, H. K. (2013). “Comparative study of magnetic and magnetotransport properties of Sm0.55Sr0.45MnO3 thin films grown on different substrates,” AIP Adv. 3, 052118.CrossRefGoogle Scholar
Figure 0

Figure 1. (Color online) Rietveld refinement of X-ray diffraction data of Sm0.55Sr0.45MnO3 powder. Inset shows the SSMO structure and distorted MnO6 octahedra.

Figure 1

Table I. Refinement parameters of SSMO.

Figure 2

Table II. Fractional coordinates after the final refinement.

Figure 3

Table III. Selected bond lengths of SSMO.

Figure 4

Table IV. Powder diffraction data of SSMO.

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