Materials Data on Nb7(B4Ru3)2 by Materials Project

Abstract

Nb7(Ru3B4)2 crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve equivalent B atoms to form face-sharing NbB12 cuboctahedra. All Nb–B bond lengths are 2.44 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six equivalent Ru and five B atoms. There are four shorter (2.78 Å) and two longer (2.88 Å) Nb–Ru bond lengths. There are four shorter (2.38 Å) and one longer (2.71 Å) Nb–B bond lengths. Ru is bonded in a 2-coordinate geometry to six equivalent Nb and three B atoms. There are two shorter (2.24 Å) and one longer (2.54 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 equivalent Nb and six equivalent Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, one Ru, and two equivalent B atoms. Both B–B bond lengths are 1.87 Å.