Materials Data on NbBRu by Materials Project

Abstract

NbRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.89 Å) Nb–Ru bond lengths. There are a spread of Nb–B bond distances ranging from 2.38–2.70 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.78 Å) Nb–Ru bond lengths. There are four shorter (2.50 Å) and one longer (2.60 Å) Nb–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Nb and three B atoms. There are two shorter (2.23 Å) and one longer (2.48 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Nb and four B atoms. There are two shorter (2.24 Å) and two longer (2.45 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 three Nb and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, two Ru, and one B atom. The B–B bond length is 1.91 Å.