Materials Data on TaBRu by Materials Project

Abstract

TaRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.76 Å) and two longer (2.89 Å) Ta–Ru bond lengths. There are four shorter (2.40 Å) and one longer (2.66 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Ta–Ru bond lengths. There are four shorter (2.49 Å) and one longer (2.58 Å) Ta–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.43 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Ta and four B atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ta, two Ru, and one B atom. The B–B bond length is 1.95 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms.