Materials Data on Al(Ni10B7)2 by Materials Project

Abstract

Ni20AlB14 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four aluminum molecules and one Ni10B7 framework. In the Ni10B7 framework, there are two inequivalent Ni+1.95+ sites. In the first Ni+1.95+ site, Ni+1.95+ is bonded in a 6-coordinate geometry to six B3- atoms. There are three shorter (2.13 Å) and three longer (2.26 Å) Ni–B bond lengths. In the second Ni+1.95+ site, Ni+1.95+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.95+ and three equivalent B3- atoms. All B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to eight Ni+1.95+ atoms.