Conduction Mechanism by Using CBH Model in Fe³⁺ and Mn³⁺ Ion Modified Pb(Zr_0.65−xA_xTi_0.35)O₃ (A = Mn³⁺/Fe³⁺) Ceramics

Table 2

Parameters obtained from XRD analysis by employing the Rietveld method of Pb(Zr_0.65Ti_0.35)O₃, Pb(Zr_0.60Mn_0.05Ti_0.35)O₃, and Pb(Zr_0.60Fe_0.05Ti_0.35)O₃ samples annealed at 1100°C for 4 hrs.

Parameters	Sample
	Pb(Zr0.65Ti0.35)O3	Mn = 0.05	Fe = 0.05
Space group	R3c	R3c	R3c
Pb (occupancy)	0.9823(24)	0.9873(8)	0.97365(5)
Zr (occupancy)	0.6451(15)	0.6012(9)	0.60135(7)
Ti (occupancy)	0.3451(15)	0.3476(9)	0.3500(5)
𝑎=𝑏 (Å)	5.8169(7)	5.7863(12)	5.8089(5)
𝑐 (Å)	14.18(21)	14.17(32)	14.15(7)
Volume (Å^3)	415.65(10)	413.89(15)	413.55(9)
𝜒^2 (chi^2)	1.91	2.99	1.15
𝑅𝑝	6.9	6.1	8.2
𝑅wp	10.5	12.1	13.3
𝑅Bragg	6.8	5.7	5.7
𝑅𝑓	10.4	10.9	9.3
Pb-Ti/Zr (Å)	3.4901(2)	3.3463(11)	3.2731(6)
Ti/Zr-O1 (Å)	2.1111(2)/1.9996(11)	2.2213(24)	1.9983(7)/1.7382(9)
Ti/Zr-O2 (Å)	2.8888(10)	3.2784(4)	3.2731(5)/1.5891(7)
∠Pb-Ti/Zr-Pb	112.88(13)	38.5(2)	110.32(2)
∠Pb-Ti/Zr-O1	124.51(21)	126.10(9)	120.87(7)
∠Pb-Ti/Zr-O2	137.92(6)	114.32(5)	106.54(5)
∠Mn-Pb-Mn	—	32.25(5)	—
∠Fe-Pb-Fe	—	—	38.39(9)
∠Zr-O2-Zr	95.32(5)	92.36(6)	101.35(2)