Materials Data on Ba(Ni2B)6 by Materials Project

Abstract

Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ba–B bond lengths are 3.26 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.16 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ba2+ and seven Ni+1.33+ atoms.