Neutron and X-ray powder diffraction data to determine the structural properties of novel layered perovskite PrSrMn2O5+δ

The data presented in this article are related to the formation of a novel layered perovskite oxide material, PrSrMn2O5+δ, through a solid-state synthesis route. Here, we present the high-resolution neutron powder diffraction and the X-ray powder diffraction data at room temperature. The new perovskite material crystallizes in the orthorhombic symmetry. Interpretation of this data can be found in a research article titled “Insight of novel layered perovskite PrSrMn2O5+δ: A neutron powder diffraction study” (Shammya et al., 2019) [1].


Data
The new layered perovskite material, PrSrMn 2 O 5þd , was synthesized by solid-state reaction to investigate the structural behavior. X-ray and neutron powder diffraction data were presented at room temperature in Figs. 1 and 2. The XRD pattern of the sample was shown the same crystalline nature of the ceramic material. The XRD pattern was obtained at room temperature for the above sample. To understand the structure of the sample behavior, neutron powder diffraction was also carried out on PrSrMn 2 O 5þd sample at room temperature. A small impurity phase was detected and the percentage of impurity was~2% for MnO 2 . The neutron diffraction pattern is perfectly fitted with the orthorhombic layered perovskite structure in the Pmmm space-group yielding, a ¼ 3.8907 (1) Å, b ¼ 3.8227 (1) Å, and c ¼ 7.6846 (2) Å, with dimensions a p Â a p Â 2a p . The dimensions were chosen on the basis of X-ray and neutron powder diffraction studies.
The impurity phase for MnO 2 also obtained the same crystalline symmetry (orthorhombic symmetry with space group, Pnma). The XRD and neutron diffraction patterns are perfectly matched with cell parameter, a ¼ 9.2451 (1) Å, b ¼ 3.1108 (1) Å and c ¼ 4.3475 (2) Å. What are also presented in the article are the detailed neutron powder diffraction data and atomic coordinates ( Value of the data The data provides detailed information on how to investigate crystal symmetry, space group, lattice parameter, atomic positions of a layered-type perovskite oxide material. Data to be used on understanding to observe its structural properties using a range of techniques.
The method and structural model analysis are worthy of being applied to other types of perovskite-type oxide materials.
1000 C for 10 hours. Stoichiometric mixtures were prepared by manually grinding the reactants in an agate mortar-pestle, with ethanol as a suspending agent. The finely mixed powders were pressed into pellets and fired at 1200 C in a-alumina crucibles for 12 hrs, then intensively grounded and pelletized again. The pellet was finally re-sintered for another 12 hrs at 1400 C, with intermediate grinding and pelletizing. The samples were exposed to a stepwise temperature programme, using the method described in a previous study [2,3].

Neutron powder diffraction
Neutron powder diffraction data were collected on the time-of-flight instrument Polaris at the ISIS neutron and muon source, UK [4]. The samples were loaded into open, cylindrical 8mm external diameter vanadium can. Time-of-flight powder diffraction data were obtained using the raw format  and analyzed on GSAS-II [5] software. The experiments were carried out under vacuum, while pressure was controlled by an inlet and outlet valve.

X-ray diffraction
X-ray powder diffraction (XPD) analysis was performed on a Bruker AXS D8 Advance diffractometer (Cu K radiation e l ¼ 1.54056 Å). The experiment was conducted with a 0.02 step, between 10 and 79.995 . The instrument equipped with a copper target, a Ge (111) primary monochromator, and a solid-state LynxEye detector. The powder diffraction patterns for PrSrMn 2 O 5þd was generated using the software Fullprof.

Acknowledgments
The award of UBD Graduate Scholarship (UGS) to Shammya Afroze by Universiti Brunei Darussalam is gratefully acknowledged. The author is extremely grateful to late Professor Sten G. Eriksson, Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Sweden to