Advances in Condensed Matter Physics

Research Article

Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Table 1

Structural parameters of TiB, TiB2, and Ti3B4 determined at the ground state and from experiments [26–28].
Parameter Present Experiment
TiB (, no. 62)[26]
a (Å)6.1105 6.12
b (Å)3.0504 3.06
c (Å)4.5623 4.56
Ti ()(0.1772, , 0.1214) (0.177, , 0.123)
B ()(0.0298, , 0.5985) (0.029,, 0.603)
TiB2 (, no. 191)[27]
a (Å)3.0336 3.0292
c (Å)3.2261 3.2284
Ti ()(0.0, 0.0, 0.0) (0.0, 0.0, 0.0)
B ()(, , ) (, , )
Ti3B4 (, no. 71)[28]
a (Å)3.2596 3.259
b (Å)13.7374 13.737
c (Å)3.0389 3.036
Ti1 ()(, , 0.0) (, , 0.0)
Ti2 ()(0.0, 0.1858, 0.0) (0.0, 0.18, 0.0)
B1 ()(0.0, 0.3684, 0.0) (0.0, 0.37, 0.0)
B2 ()(0.0, 0.4356,) (0.0, 0.44, )