**12. Rietveld refinement examples**

The case of Rietveld refinement of perovskite LaMnO3 along with various refinement parameters is given in "Retiveld Refinement … ." section, while two 20 25 30 35 40 45 50 55

*Representative Rietveld refinement plot of double perovskite La2FeCoO6 with observed (red circles), calculated*

*P 21/n* 1.24 4.87 6.34 4.73 5.51 6.05

5.566 5.501 9.666 **xyz x yz**

β = 124.35<sup>o</sup> **xyz x yz**

*Rietveld refined fractional co-ordinates, space group (SG) lattice parameters, R- values (*Rp*: Un-weighted profile parameter,* Rwp*: Weighted profile parameter,* Rexp*: Expected profile parameter,* RF*: Structure*

**Lattice parameters Fractional coordinates a (Å) b (Å) c (Å) La O**

2θ

*<sup>2</sup> Rp Rwp Rexp RF RB*

0.3333 0.6667 0.0 0.3333 0.6667 0.3820

*P63mc* 1.24 8.56 10.9 8.81 1.o4 1.2

3.254 5.212 **x yzx y z**

*Rietveld refined fractional co-ordinates, space group, lattice parameters, R- values (*Rp*: Un-weighted profile parameter,* Rwp*: Weighted profile parameter,* Rexp*: Expected profile parameter,* RF*: Structure parameter,* RB*:*

*: Goodness of fit and other parameters of ZnO.*

**Lattice parameters Fractional coordinates a (Å) c (Å) Zn O**

*Challenges in Rietveld Refinement and Structure Visualization in Ceramics*

*<sup>2</sup> Rp Rwp Rexp RF RB*

0.2434 0.0226 0.2486 0.1793

0.23180 0.3323

**Fe Co**

0.5 0.0 0.0 0.0 0.0 0.5

*: Goodness of fit and other parameters of La2FeCoO6.*

0.2280 0.7221 0.0122

0.9590 0.9584 0.7555

Intensity (a. u.)

**S. group** *χ*

*DOI: http://dx.doi.org/10.5772/intechopen.96065*

*Intensity parameter),* χ<sup>2</sup>

**Table 2.**

**Figure 17.**

**SG** *χ*

α = γ = 90<sup>o</sup>

**Table 3.**

**275**

*parameter,* RB*: Intensity parameter),* χ<sup>2</sup>

*(black), difference (blue) and Bragg positions (green bars).*

**Figure 16.**

*Representative Rietveld refinement plot of wurtzite ZnO with observed (red circles), calculated (black), difference (blue) and Bragg positions (blue bars).*

*Challenges in Rietveld Refinement and Structure Visualization in Ceramics DOI: http://dx.doi.org/10.5772/intechopen.96065*


### **Table 2.**

b. DICVOL

*Advanced Ceramic Materials*

c. ITO

d. TREOR

5.Rietveld Refinement

c. Profex [107]

b. Crystal Impact Match

d. QualX and Quanto

6.Fourier Map Visualization

a. GFourier

b. VESTA [96]

7.Structure Visualization

b. VESTA

Intensity (a.u.)

**Figure 16.**

**274**

a. Crystal Impact Diamond

**12. Rietveld refinement examples**

*difference (blue) and Bragg positions (blue bars).*

a. EdPcr, fp2k from Fullprof suite [102, 106]

The case of Rietveld refinement of perovskite LaMnO3 along with various refinement parameters is given in "Retiveld Refinement … ." section, while two

10 20 30 40 50 60

2θ

*Representative Rietveld refinement plot of wurtzite ZnO with observed (red circles), calculated (black),*

*Rietveld refined fractional co-ordinates, space group, lattice parameters, R- values (*Rp*: Un-weighted profile parameter,* Rwp*: Weighted profile parameter,* Rexp*: Expected profile parameter,* RF*: Structure parameter,* RB*: Intensity parameter),* χ<sup>2</sup> *: Goodness of fit and other parameters of ZnO.*

### **Figure 17.**

*Representative Rietveld refinement plot of double perovskite La2FeCoO6 with observed (red circles), calculated (black), difference (blue) and Bragg positions (green bars).*


### **Table 3.**

*Rietveld refined fractional co-ordinates, space group (SG) lattice parameters, R- values (*Rp*: Un-weighted profile parameter,* Rwp*: Weighted profile parameter,* Rexp*: Expected profile parameter,* RF*: Structure parameter,* RB*: Intensity parameter),* χ<sup>2</sup> *: Goodness of fit and other parameters of La2FeCoO6.*

additional cases of Wurtzite ZnO and double-perovskite La2FeCoO6 are given here (**Figures 16 and 17**, **Tables 2** and **3**):

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*DOI: http://dx.doi.org/10.5772/intechopen.96065*

*Challenges in Rietveld Refinement and Structure Visualization in Ceramics*

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a. ZnO

b. La2FeCoO6
