Materials Data on Ni4B3 by Materials Project

Abstract

Ni4B3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.15 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.37 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+2.25+ and two B3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) B–B bond length. In the second B3- site, B3- is bonded in a 10-coordinate geometry to eight Ni+2.25+ and two equivalent B3- atoms.