Materials Data on Ti3B4 by Materials Project
Ti3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.33–2.52 Å. In the second Ti4+ site, Ti4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TiB12 cuboctahedra. There are eight shorter (2.40 Å) and four longer (2.43 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ti4+ and three B3- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ti4+ and two equivalent B3- atoms.