Materials Data on Ta5B6 by Materials Project
Ta5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.56 Å. In the third Ta+3.60+ site, Ta+3.60+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ta+3.60+ and three B3- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms.