Materials Data on MgNi3B2 by Materials Project

Abstract

MgNi3B2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mg–B bond lengths are 2.62 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.23 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Ni+1.33+, and one B3- atom. The B–B bond length is 1.89 Å.