Material containing perfectly planar octacoordinate titanium predicted

Researchers in China and the US have predicted the first two-dimensional material to contain completely planar octacoordinate transition metal atoms – TiB₄. If scientists can make it, the monolayer would contain edge-sharing wheels of eight-membered boron rings with a central titanium atom.

To uncover the structure, the team combined a swarm-intelligence-based structure search method they had devised in-house with ab initio calculations. They envisage that electron transfer from titanium would compensate for the electron deficient sp²-hybridised boron network. The researchers say this electronic feature, along with the geometric fit of titanium’s atomic radius within the boron ring, would together give the unusual planar structure superior thermodynamic, dynamic and thermal stabilities.