Titanium
tetrafluoride (TiF4) plays a crucial role in
prerestorative dentistry, the synthesis of metal fluorides and titanium
silicate thin films, enhancing the photocatalytic activity of TiO2, and hydrogen storage applications. Though TiF4 is touted for superior catalytic activity in deflating the decomposition
temperature of metal hydrides, its fundamental properties have not
been studied yet. Compressibility is a vital parameter during mechanical
milling and hydrogen cycling processes from solid metal hydrides to
sustain its stability. Even though many high-pressure studies are
available on metal hydrides, a similar study on the TiF4 additive has not yet been conducted by either theoretical or experimental
methods. In an effort to identify the compressibility of the TiF4 catalyst, we have performed state-of-the-art density-functional-theory-based
calculations for three chemical states of TiF
x
(x = 4, 3, and 2). The mechanical strength
of a material is derived from interatomic interactions, which in turn
are influenced by the microstructure and bonding. The results highlight
the superior structural, electronic, mechanical, and optical properties
of orthorhombic TiF4, which has octahedral columns similar
to those of bone tissue material (hydroxyapatite). This article highlights
the stable iono-covalent F–Ti–F bonding of the +4 state
of titanium fluoride. Materials with Young’s moduli close to
that of bone (20–30 GPa) have been intensely searched for bone
implants. TiF4 can be used for this purpose because its
average Young’s modulus is 47 GPa. Our detailed analysis of
charge density in TiF4 sheds light on its unique bonding
characteristics, which result in its extraordinary mechanical properties,
making TiF4 a multifunctional material not only for dental
fillings but also for orthopedic and catalytic applications.