Materials Data on Ba2(Ni3B2)3 by Materials Project

Abstract

(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.