Materials Data on Ta3B2Ru5 by Materials Project

Abstract

Ta3Ru5B2 crystallizes in the tetragonal P4/mbm 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 ten Ru and three equivalent B atoms. There are a spread of Ta–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.86 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ta and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Ta and six Ru atoms.