Materials Data on Ti3B4Mo3 by Materials Project
Ti3Mo3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ti–B bond distances ranging from 2.43–2.45 Å. In the second Ti2+ site, Ti2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.36 Å) and two longer (2.43 Å) Ti–B bond lengths. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.38 Å) and two longer (2.41 Å) Mo–B bond lengths. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Mo–B bond distances ranging from 2.36–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti2+, six Mo2+, and one B3- atom. The B–B bond length is 1.84 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four equivalent Mo2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four Mo2+, and one B3- atom. The B–B bond length is 1.82 Å.