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Powder diffraction data of the PrAlFeNi3 quaternary compound

Published online by Cambridge University Press:  20 October 2014

Bing He ,
Ming Qin ,
Degui Li ,
Liuqing Liang  and
Lingmin Zeng
Bing He
Affiliation:
Department of Physics and Communication Engineering, Baise University, Baise, Guangxi 533000, China
Ming Qin*
Affiliation:
Department of Physics and Communication Engineering, Baise University, Baise, Guangxi 533000, China
Degui Li
Affiliation:
Department of Physics and Communication Engineering, Baise University, Baise, Guangxi 533000, China
Liuqing Liang
Affiliation:
Department of Physics and Communication Engineering, Baise University, Baise, Guangxi 533000, China
Lingmin Zeng
Affiliation:
College of Materials Science and Engineering, Guangxi University, Nanning, Guangxi 530004, China
*
a) Author to whom correspondence should be addressed. Electronic mail: qm6327@sohu.com

Abstract

A new quaternary compound PrAlFeNi3 was synthesized and studied by means of X-ray powder diffraction technique. The powder pattern of PrAlFeNi3 was indexed and refined, giving a hexagonal structure, space group P6/mmm (No. 191) with the CaCu5 structure type, a = 5.1132(2) Å, c = 4.0737(1) Å, V = 92.19 Å3, Z = 1, ρ x  = 7.20 g cm−3, F 30 = 173.61 (0.0054, 32) and RIR = 0.77.

Keywords

PrAlFeNi3powder X-ray diffraction data

Information

Type
New Diffraction Data
Information
Powder Diffraction , Volume 29 , Issue 4 , December 2014 , pp. 393 - 395
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Copyright
Copyright © International Centre for Diffraction Data 2014 

I. INTRODUCTION

Many AB5 intermetallic compounds, a metal hydride with hexagonal CaCu5 type structure, can react reversibly with hydrogen at moderate pressure and temperature and exhibit excellent hydrogen storage properties. These compounds are extensively investigated and pseudobinary compounds obtained by partial replacement of the constituents in LaNi5 have also been examined in order to improve hydriding properties for specific applications. It has been found that these substitutions induce a large change in both the stability and the capacity of the related hydrides (Percheron-Guegan et al., Reference Percheron-Guegan, Lartigue and Achard1985). So far, powder diffraction data of the quaternary compound PrAlFeNi3 have not included in the PDF (ICDD, Reference Kabekkodu2011). Therefore, in this paper, we present high-quality experimental powder XRD data for PrAlFeNi3.

II. EXPERIMENTAL

A. Synthesis

The sample of PrAlFeNi3 with a total mass of 2 g was prepared by arc melting using a non-consumable tungsten electrode and a water-cooled copper tray under argon atmosphere. Praseodymium (purity of 99.9%), aluminum (purity of 99.8%), iron (purity of 99.9%), and germanium (purity of 99.9%) were used as the starting materials. Titanium was used as an oxygen getter during the melting process. The sample was remelted three times in order to ensure the complete fusion and homogeneity. Weight losses were less than 1 wt%. After melting, the sample was enclosed in an evacuated quartz tube and annealed at 1073 K for 720 h, then cooled down at a rate of 10 K h−1 to room temperature. The sample was ground in an agate mortars and pestled to particle sizes of no larger than 45 μm.

B. Data collection

Powder X-ray diffraction (XRD) patterns of PrAlFeNi3 compound were collected at room temperature using a Rigaku Smart Lab 2006 powder diffractometer equipped with a CuKα radiation and a diffracted-beam graphite monochromator. The diffractometer was operated at 40 kV and 180 mA, the 2θ scan range was from 10 to 100° with a step size of 0.02° and a count time of 3 s per step. Two sets of XRD data were collected, one with SRM 640 Si added as an internal standard to correct for possible systematical errors in the observed peak positions and the other without SRM 640 Si. The XRD pattern recorded from the specimen added with Si internal standard was used for indexing and for determining space group and unit-cell information, while the XRD pattern without Si internal standard was used for determining diffraction intensities. The 2θ obs values of the peaks were determined by the Savitzky–Golay second derivative using JADE 6.0 (Materials Data Inc., 2002) XRD Pattern Processing software of Materials Data, Inc. after smoothing the patterns, fitting and removing the background, and stripping the CuKα 2 peaks. Values of unit-cell parameters were then obtained by the least-squares method using JADE 6.0.

III. RESULTS

The experimental XRD pattern of compound PrAlFeNi3 is shown in Figure 1. All lines were successfully indexed using the Jade6.0 program in hexagonal structure. By comparing powder XRD data of PrAlFeNi3 with those of LaMn1.13Ni3.87 (PDF2, 00-033-0707#), it was found that PrAlFeNi3 and LaMn1.13Ni3.87 (Achard et al., Reference Achard, Givord, Percheron-Guegan, Soubeyroux and Tasset1979) have the same structure type P6/mmm (No. 191). Using the corrected diffraction data of PrAlFeNi3, the accurate lattice parameters were obtained: a = 5.1132(2) Å, c = 4.0737(1) Å, V = 92.19 Å3, Z = 1, and ρ x = 7.20 g cm−3. The figure of merit for indexing F N (Smith and Snyder, Reference Smith and Snyder1979) is 173.61 (0.0054, 32) and the value of RIR (RIR = 0.77) was obtained from the value of the ratio of the strongest line in the pattern to the strongest line of corundum in a 50–50 wt percent mixture of the two compounds. The observed and the calculated X-ray powder diffraction data (Prince, Reference Prince2004) for PrAlFeNi3 are listed in Table I.

Figure 1.

X-ray powder diffraction pattern for PrAlFeNi3.

Table I.

Powder diffraction data of a new quaternary compound PrAlFeNi3 (CuKα 1, with λ = 1.5406 Å).

aΔ2θ=2θ cal − 2θ obs.

ACKNOWLEDGEMENT

This work was supported by the Scientific Foundation of Guangxi High Education (2013ZD070).

SUPPLEMENTARY DATA

The supplementary material for this article can be found at http://www.journals.cambridge.org/PDJ

References

Achard, J. C., Givord, F., Percheron-Guegan, A., Soubeyroux, J. L., and Tasset, F. (1979). “Neutron study of Al or Mn substituted LaNi5 hydrogen sponges,” J. Phys. Colloques 40, 218–220.Google Scholar
ICDD (2011). “PDF-2 Release 2011 (Database)”, edited by Kabekkodu, S. (International Centre for Diffraction Data, Newtown Square, PA, USA).Google Scholar
JADE Version 6.0 (2002). XRD Pattern Processing (Materials Data Inc., Livermore, CA).Google Scholar
Percheron-Guegan, A., Lartigue, C., and Achard, J. C. (1985). “Correlations between the structural properties, the stability and the hydrogen content of substituted LaNi5 compounds,” J. Less Common Met. 109, 287–309.Google Scholar
Prince, E. (2004). “Part 5: Determination of Lattice Parameters,” International Tables for Crystallography Volume C, 489–501.Google 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. Cryst. 12, 60–65.Google Scholar
Figure 0

Figure 1. X-ray powder diffraction pattern for PrAlFeNi3.

Figure 1

Table I. Powder diffraction data of a new quaternary compound PrAlFeNi3 (CuKα1, with λ = 1.5406 Å).

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