Materials Data on Ta7(B4Ru3)2 by Materials Project

Ta7(Ru3B4)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.43 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are four shorter (2.37 Å) and one longer (2.69 Å) Ta–B bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. In the fourth Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are a spread of Ta–Ru bond distances ranging from 2.76–2.87 Å. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.51 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. The B–B bond length is 1.85 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms.