Determination of the Sample Identity

1.2

Relative Intensity
0.8

0.6

0.4

0.2

0
0 20 40 60 80 100
2

Figure 1 Xray Diffractogram of the "BaTiO3" Sample

*insert jpcds of BaTiO3, BaCO3, and TiO2*

*insert pdf number of these jpcds*

*compared these jpcds with d column of Table 1*

*identify impurities*

*what causes the presence of impurities?*

Conclusion: Therefore, the sintered sample is _________.

***

Determination of the Crystal Structure

Table 1 Determination of Lattice Parameter, a, using the Intensity Peaks from the X-Ray Diffractogram

2 Relative + hkl a () d
Intensity + lattice interplanar
parameter spacing

22.19 0.176629 1 1 100 4.00286 4.002864182

31.57 1 1.99827 2 110 4.00286 2.831677499*
38.92 0.295165 2.997106 3 111 4.00286 2.31217028*
45.34 0.21323 4.011446 4 200 4.00286 1.998574555
51.06 0.063801 5.015883 5 210 4.00286 1.787298741
56.22 0.261921 5.994783 6 211 4.00286 1.634873423*
 65.93 0.120887 7.995135 8 220 4.00286 1.415656712
70.47 0.03996 8.98823 9 221 4.00286 1.335161398
75.09 0.068502 10.02786 10 301 4.00286 1.264056934
79.40 0.038617 11.01823 11 311 4.00286 1.205910002
*d spacing of the top three peaks with the highest intensity

(K1): 1.540593

Crystal Structure: Simple Cubic

Why?

The table above showed a 1-2-3-4-5-6-8 h2+k2+l2 pattern.

Figure 2 Phase Transformation of BaTiO3, (Buchanan and Park 1997)

BaTiO3 prefers the cubic phase, (Buchanan and Park, 1997).

Calcination Parameters: 1000C, 5 hours, 5C/min

Regrinding: 47 minutes, 36 seconds

Pelletizing: 1450 psi, 2 min

Sintering Parameters: 1000C, 2 hours, 10C/min

Table 2 h2+k2+l2 Patterns for Cubic Crystal Structures

Crystal Structure h2+k2+l2 Patterns

Simple Cubic 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 16
Face Centered Cubic 3, 4, 8, 11, 12, 16, 19, 20, 24, 27, 32
Body Centered Cubic 2, 4, 6, 8, 10, 12, 14, 16
Diamond Cubic 3, 8, 11, 16, 19, 24, 27, 32

Conclusion: The crystal structure of BaTiO3 sample was simple cubic, because _________.

***

Determination of Density

Formula Density, g/mL % error

(compared to
theoretical that is
 based in the
literature)
Theoretical (literature) (Fisher Scientific, 2015) 6.08 0
Theoretical (thru XRD 6.037596108 0.69743244
=
data)
n: # atoms in the unit cell
MW: molecular weight of
BaTiO3, 233.194 g/mol
NA: Avogadros Number,
6.022 1023
Vc: volume of the unit cell
Experimental (Normal) 2.718680433 55.2848613
=

mair: mass of sample
(suspended in air)
V: calculated volume using the
measured dimensions of the
sample
Experimental (thru 5.514561497 9.299975378
=
Archimedes Principle)

mEtOH: mass of sample
(suspended in ethanol)

Conclusion:

1. In terms of accuracy, XRD method gave a more accurate reading of density. While, the
normal method gave the least accurate density value.
2. Compared to the Archimedes Principle, the Normal Method gave a less accurate value,
because of *insert reason of errors*. Air buoyancy? What?

References
[1] Buchanan, Relva C., and Taeun Park. Materials Crystal Chemistry. New York: Marcel Dekker Inc., 1997.
[2] University of Alabama. "Laboratory Module 1: Indexing Diffraction Patterns from Cubic Materials." n.d.
http://bama.ua.edu/~mweaver/courses/MTE481/Lab1_2009.pdf.
[3] Fisher Scientific. Barium Titanate Safety Data Sheet. February 10, 2015.
https://www.fishersci.com/shop/msdsproxy?productName=AC196865000&productDescription=BARIUM+TITANAT
E(IV)%2C+99%25+500GR&catNo=AC19686-5000&vendorId=VN00032119&storeId=10652 (accessed November 4,
2015).