BIBECHANA Vol. 21, No. 1, April 2024, 74–82 ISSN 2091-0762 (Print), 2382-5340 (Online) Journal homepage: http://nepjol.info/index.php/BIBECHANA Publisher:Dept. of Phys., Mahendra Morang A. M. Campus (Tribhuvan University)Biratnagar Structural and cation distribution analysis of Nickel-Copper/Nickel-Magnesium substituted Lithium Ferrites D. Parajuli1,∗, K. Samatha2 1Research Center for Applied Sc. and Tech., Tribhuvan University, Kirtipur, Kathmandu, Nepal 2Dept. of Physics, College of Sc. and Tech., Andhra University, Visakhapatnam, India ∗Corresponding author. Email: deepenparaj@gmail.com Abstract Lithium ferrite (Li0. 5Fe2.5O4) is a promising material due to its importance in construc- tion and engineering. It can be crystallized in the spinel crystal structure, AB2O4, where “A” and “B” depict lattice sites named as tetrahedral and octahedral supported by oxygen ions, respectively. The XRD peaks are matched well with the JCPDS card (no. 38-0259) indicating a spinel cubic crystal structure with the space group of Fd3m except for for extra peak 211 in the basic lithium ferrite as an indication of the mild phase transformation from the Fd3m space group to the P4132 space group. The present basic Li-ferrite sample contains a mild secondary hematite phase too apart from the major spinel crystal phase. The cation distribu- tion is also tested in this work which is important for further investigation of magnetic and dielectric properties of the ferrites. These ferrites are widely used in microwave, magnetic as well as electric energy storage devices. Keywords XRD, Cation distribution, LNC and LNM ferrites, mild phase transformation Article information Manuscript received: December 31, 2023; Revised: January 30, 2024; Accepted: February 1 , 2024 DOI https://doi.org/10.3126/bibechana.v21i1.61270 This work is licensed under the Creative Commons CC BY-NC License. https://creativecommons. org/licenses/by-nc/4.0/ 1 Introduction Lithium ferrites are considered to be one of the most versatile ferrites as it covers a large num- ber of applications. Lithium ferrites are frequently used in information storage, switching devices, and phase shifters because of their excellent rectangu- lar hysteresis loop characteristics [1, 2]. It has a relatively high curie temperature of about 640oC, which ensures its applicability over a wide range of technically useful temperatures. At room temper- ature, lithium ferrite has permeability and satura- tion magnetization higher than those for Yttrium iron garnet. It has a low cost when compared to the garnets [3]. The nickel-rich Lithium ferrites 74 http://nepjol.info/index.php/BIBECHANA deepenparaj@gmail.com https://doi.org/10.3126/bibechana.v21i1.61270 https://creativecommons.org/licenses/by-nc/4.0/ https://creativecommons.org/licenses/by-nc/4.0/ D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 75 are also extensively used for Lithium-ion batter- ies [4], [5]. Lithium ferrite (Li0. 5Fe2. 5O4) is a promising material due to its importance in con- struction and engineering [6]. It can be crystal- lized in the spinel crystal structure, AB2O4, where “A” and “B” depict lattice sites named as tetrahe- dral and octahedral supported by oxygen ions, re- spectively [7]. Lithium and Magnesium ferrites are potential materials for applications from low fre- quency to microwave frequencies [8–10]. The Li and Mg Ferrites, with their high resistivity and low eddy current losses, are useful materials for applications at microwave frequencies. They exhibit rectangu- lar hysteresis loops, which makes them suitable for magnetic information storage devices. Moreover, these materials are cost-effective with easy prepa- ration techniques, and excellent performance over a wide range of temperatures compared to garnets that have similar applications. This has attracted scientists and technologists for widespread develop- ment of materials in different devices. Ferrites are mostly, as prepared as ceramic materials by con- ventional methods [4, 11, 12]. The study of struc- tural properties with XRD is related to the crys- tal structure, cation distribution, and surface mi- crostructures which are composed of pores, grains, and grain boundaries. Thus, structural studies are essential for un- derstanding the variations of magnetic and electri- cal properties as well as developing suitable ma- terials for microwave applications. Since the ob- served variations in saturation magnetization (to be discussed in the next paper) would also pro- vide valuable information about the distribution of cations in Li0.5-xNixCuxFe2.5xO4 (LNC) and Li0.5-xNixCuxFe2.5xO4 (LNM) (x=0.00, 0.05, 0.10, 0.15, 0.20, 0.25) ferrite systems, the discussions in- volved in arriving at the cation distributions can be used to verify and confirm the distributions are presented in this paper. 2 Materials preparation and characteriza- tion The starting materials were reagent-grade lithium oxide, nickel oxide, copper oxide, magnesium ox- ide, and iron oxide powders which were mixed in appropriate stoichiometric ratio and ground for 12 hours using agate mortar and pestle in the presence of methanol to improve homogeneity. The result- ing mixture was air-dried and then pre-sintered in the air for 8 hours at 750°C. The pre-sintered fer- rite was again ground for 4 hours in the presence of methanol and again dried in air at room tem- perature. The prepared samples were designated as LNC series: Li0.5-xNixCuxFe2.5xO4, (x=0.00, 0.05, 0.10, 0.15, 0.20, 0.25) and LNM series: Li0.5-xNixMgxFe2.5xO4, (x=0.00, 0.05, 0.10, 0.15, 0.20, 0.25) with LNC and LNM respectively. The structural characterization of the samples Li0.5Fe2.5O4 were done with X ray diffractometer (Rigaku). 3 Results 3.1 X-ray diffraction studies Typical X-ray powder diffraction patterns of Li0.5Fe2.5O4 (basic Lithium ferrite), Li0.5-xNixCux Fe2.5xO4 (LNC x=0.10) and Li0.5-xNixMgxFe2.5xO4 (LNM x=0.10) are shown in Figures 1, 2 and 3 re- spectively. The XRD peaks 210, 211, 220, 310, 311, 321, 400, 421, 422, 511, 440 are matched well with JCPDS card (no. 38-0259). The patterns are in- dexed with all the planes indicative of spinel cu- bic crystal structure with the space group of Fd3m. However, the basic lithium ferrite shows some extra peaks with the hkl values of 211 which is indica- tive of a mild phase transformation from the Fd3m space group to P4132 space group. From the X- ray diffraction studies, the lattice constant of the basic composition Li0.5Fe2.5O4 sintered under dif- ferent conditions has been determined in this pa- per. This study reveals that the lattice constant does not change with the sintering conditions as is to be expected. The measured value of the lattice constant along with the values reported in the liter- ature for the above composition are given in table1 for comparison. Table 1: Lattice constant values in Å for Li0.5Fe2.5O4. Present Study From the Literature 8.287± 0.005 8.328 [13], 8.298 [14], 8.301 [15] As is evident from the data that the values re- ported in the literature differ slightly from each other since the origin and method of preparation of the sample under test is different for different cases [16]. However, the observed value in the present study lies well within the reported range of lat- D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 76 tice parameter values. This kind of transformation is more in the basic lithium ferrite, and quite less in substituted lithium ferrites. Particularly, when the concentration of the Ni-Cu or Ni-Mg cations is substituted in place of Li-Fe ions this extra phase for transformation gradually disappears and finally for concentrations x=0.20 onwards the patterns are clearly indicative of spinel crystal structures with only Fd3m space group. A marked reduction in the intensity of 210 peak and complete elimination of 211 peak in the XRD patterns of substituted sam- ples can be clearly seen in comparison to the XRD pattern of the basic lithium ferrite. Similarly, it is noticed that apart from the pres- ence of 310 peak, the intensities of 422 and 311 peaks appear more than what the spinel crystal structure normally produces. In this case too, the differences in normal intensities of 422, 311 and 310 gradually decrease when the concentration of the substituted Ni-Cu or Ni-Mg cations increases. Hence, we have made an attempt to index these extra peak intensities to the 132, 110 and 121 peaks represented by hematite (antiferromagnetic - Fe2O3) crystal structure and they are well matched. Thus, it can be said from the above that the present basic Li-ferrite sample contains a mild sec- ondary hematite phase too apart from the major spinel crystal phase. Here too, a marked reduction in the magnitude of hematite phase in the XRD patterns of substituted samples is observed when the concentration of the substituted Ni-Cu or Ni- Mg cations increases. 3.2 Cation distribution analysis 3.2.1 Observed lattice parameter The main reflection planes of the spinel structure of ferrites are identified in the X-ray diffraction patterns of the present samples as (220, 311, 400, 422, 511 and 440). Using all these major peaks of the spinel structure, experimental lattice parame- ters were estimated for all the samples. In order to minimize the error in estimations, the obtained lattice parameters were plotted versus the Nelson –Riley error function [17]. The plots are straight lines with increasing trends. The observed lattice parameter can be ob- tained by extrapolating the lines to =90o, where all errors vanish. The estimated values of the ex- perimental lattice parameter “aexp” as a function of composition (x) for both the LNC and LNM ferrite systems are presented in Figure 4. The lattice con- stant has been observed to increase with concentra- tion (x) in both the series. Further, it is observed to increase steeply from x = 0.10 onwards till x=0.20 in all the substituted samples. The introduction of Ni2+ and Cu2+ ions in LNC series, and Ni2+ and Mg2+ ions in LNM se- ries into Li0.5Fe2.5O4 can cause a small shift in the lithium ferrite peaks. This shift is indicative of the change in lattice constant. Larger size ions, Cu2+ ions in LNC series and Mg2+ ions in LNM series cause the spinel lattice of the lithium ferrite to ex- pand. This increment of the lattice parameter could be explained on the basis of ionic radii, where the radius of Ni2+ ion (0.069 nm) is smaller than that of Li+ (0.073 nm) and radius of Cu2+ion (0.073nm) is larger than of Fe3+ (0.0645 nm) ions. In LNM series, the Ni2+ ions successively replace the Li+ and the Mg2+ (0.072 nm) ions replace Fe3+ (0.0645 nm) ions. This introduction of larger size ions, i.e., Cu2+ and Mg2+, is likely to induce uniform strain in the lattice, as the material is elastically deformed. This effect causes the lattice plane spacing to change and the diffraction peaks to shift to a lower 2 posi- tion [18, 19]. The unit cell expands to accumulate the larger ion, so it is expected to increase the lat- tice parameter. The uniform increase in lattice con- stant with Ni-Cu and Ni-Mg substitution indicates that lattice expands without disturbing the symme- try of lattice [20]. A similar variation has also been reported by Ravinder et al. [21]. 3.2.2 Theoretical lattice parameter In order to match the trend of the observed lattice constants with theoretical ones in both LNC and LNM series, a careful selection of cations among the tetrahedral and octahedral sites was assigned. This has been a common practice in assigning cation dis- tributions [22] because the cations take different values in their dimensions depending up on their occupation in particular lattice site and its corre- sponding coordination. For example, the ionic ra- dius of Cu2+ ions in tetrahedral (4-fold) coordina- tion is equal to 0.57 Å and in octahedral (6-fold) coordination its size becomes 0.73 Å. This differ- ence in size due to its occupation in a particular site would also naturally affect the lattice constant. In the light of this information, an attempt was made in the present work to match the lattice con- stant by carefully assigning the cations in A- and B-sites. However, since such a distribution should also match with the cation distribution to be as- signed when the theoretical and experimental mag- netic moments (to be discussed in the next paper) are compared, we have put up a concentrated effort in making these assignments by synchronizing all the experimentations on these samples. D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 77 Figure 1: Typical X-ray diffraction pattern of lithium ferrite. Figure 2: Typical X-ray diffraction patterns of Ni-Cu substituted (LNC, x=0.10) and Ni-Mg substituted (LNM, x=0.10) ferrite samples. Theoretical lattice constant in general is calculated using the following relation [23]. ath = 8 3 √ 3 { (rA +Ro) + √ 3 (rB +Ro) } (1) Here rA and rB are the mean radii of the tetrahedral and octahedral sites and Ro is the radius of oxygen ion. In LNC series, rA = y · rtetra Cu2+ + (1− y) · rtetra Fe3+ (2) rB = 1 2 {(0.5− x) · rocta Li+ + x · (x− y) · rocta Cu2+ + (1.5− x+ y) · rocta Fe3+} (3) In LNM series, rA = y · rtetra Mg2+ + (1− y) · rtetra Fe3+ (4) rB = 1 2 { (0.5− x) · rocta Li+ + x · (x− y) · rocta Mg2+ + (1.5− x+ y) · rocta Fe3+ } (5) The proposed cation distributions used for the calculations of theoretical lattice constant are listed in Tables 2 and 3. D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 78 Figure 3: Typical X-ray diffraction patterns of Ni-Mg substituted (LNM, x=0.10) ferrite samples. Tables 4 and 5 give the comparison between calculated and experimental lattice constant values. The same has been shown in the form of graph for easily depicting the trends in Figure 5 and 6 respectively. Table 2: The proposed cation distribution for the LNC series of samples. x A site B site 0.00 Fe Li0.5Fe1.5 0.05 Fe Li0.45Ni0.05Cu0.05Fe1.45 0.10 Fe Li0.4Ni0.1Cu0.1Fe1.40 0.15 Fe0.985Cu0.015 Li0.35Ni0.15Cu0.135Fe1.365 0.20 Fe0.925Cu0.075 Li0.25Ni0.25Cu0.175Fe1.325 0.25 Fe0.940Cu0.060 Li0.25Ni0.25Cu0.175Fe1.325 The values of rA and rB can be calculated for both the systems LNC and LNM systems using the following expressions [23]. Table 3: The proposed cation distribution for the LNM series of samples x A site B site 0.00 Fe Li0.5Fe1.5 0.05 Fe Li0.45Ni0.05Mg0.05Fe1.45 0.10 Fe Li0.40Ni0.10Mg0.10Fe1.40 0.15 Fe0.955Mg0.045 Li0.35Ni0.15Mg0.105Fe1.395 0.20 Fe0.960Mg0.040 Li0.30Ni0.20Mg0.160Fe1.340 0.25 Fe0.975Mg0.025 Li0.25Ni0.25Mg0.225Fe1.275 The ionic radii of Li+, Ni2+, Cu2+, Mg2+, and Fe3+ used in the calculations are taken from Shannon [24] corresponding to tetrahedral and octahedral coordination. D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 79 Table 4: Experimental and calculated lattice con- stants of LNC system. Li0.5−xNixCuxFe2.5−xO4 (LNC series) x aobs acal 0.00 8.287 8.3558 0.05 8.282 8.3568 0.10 8.298 8.3578 0.15 8.364 8.3589 0.20 8.350 8.3602 0.25 8.386 8.3615 Table 4: Experimental and calculated lattice con- stants of LNM system. Li0.5−xNixMgxFe2.5−xO4 (LNM series) x aobs acal 0.00 8.287 8.3558 0.05 8.336 8.3561 0.10 8.294 8.3565 0.15 8.364 8.3578 0.20 8.383 8.3581 0.25 8.350 8.3580 It can be clearly seen from the above figure that the trends of experimental and theoretical lattice constants for both the LNC and LNM series sam- ples are optimally made to coincide within the lim- itations of experimental errors associated with the XRD technique, and thus the assigned cation dis- tributions are reasonably accurate. Figure 4: Variations of observed lattice constant with concentration (x) of LNC and LNM series. D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 80 Figure 5: Comparison of variations of observed and calculated lattice constants with concentration (x) in LNM series. Figure 6: Comparison of variations of observed and calculated lattice constants with concentration (x) in LNC series. 4 Discusssion When there is a change in the lattice constant of a crystal, it can affect the distribution of cations within the crystal lattice. The lattice constant is the distance between unit cells in a crystal lattice. Changes in lattice constant can occur due to various factors, such as temperature, pressure, or the pres- ence of impurities [25]. The distribution of cations within a crystal lattice is determined by factors like the crystal structure and the size of the cations. In an ionic crystal, cations are arranged in a specific way to achieve electrostatic stability. Here are a few possible scenarios when there is a change in lattice constant: If the lattice constant increases, the dis- tance between adjacent ions also increases. Cations D. Parajuli and K. Samatha/ BIBECHANA 21 (2024) 74-82 81 may experience a decrease in repulsion, making it more favorable for larger cations to be accommo- dated within the lattice. If the lattice constant decreases, the distance between adjacent ions also decreases. Smaller cations may find it more favor- able to occupy the lattice sites. Significant changes in lattice constants can lead to phase transitions in the crystal structure [26]. During a phase tran- sition, there can be a reorganization of cations in the crystal lattice to achieve a more stable arrange- ment at the new lattice constant. Changes in lat- tice constant can affect the substitution of cations in the crystal lattice. Depending on the specific conditions, different cations may be more likely to substitute for one another. It's important to note that the behavior can vary depending on the specific crystal structure and the type of cations involved. Additionally, changes in lattice constant can be associated with changes in the material's physical and chemical properties, in- cluding its electronic, optical, and mechanical prop- erties. Experimental studies and theoretical calcu- lations are often used to understand these behaviors in specific materials. The cation distribution in a material refers to the arrangement of positively charged ions (cations) within its crystal structure. This distribution can have a significant impact on the material's prop- erties like magnetic, electronic, electric, dielectric, optical, mechanical, chemical, phase transition, and thermal conductivity, etc. [10, 27]. Understanding and controlling cation distribution is essential in the design and engineering of materials with spe- cific desired properties for various technological ap- plications, including electronics, catalysis, energy storage, and more. Researchers often explore dif- ferent cation distributions to tailor material prop- erties for specific functions. The cation distribution can impact phase transitions in materials. Changes in temperature or pressure may lead to structural transitions, and the distribution of cations can in- fluence the ease and nature of these transitions. The details on the material properties other than the structural properties will be discussed in the next paper. 5 Conclusion The XRD peaks 210, 211, 220, 310, 311, 321, 400, 421, 422, 511, 440 are matched well with JCPDS card (no. 38-0259). The patterns are indexed with all the planes indicative of spinel cubic crystal struc- ture with the space group of Fd3m. 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