Materials Data on Mg8B5IN10 by Materials Project

Abstract

Mg8B5N10I crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing MgN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.08 Å) Mg–N bond lengths. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted corner-sharing MgN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.16 Å) Mg–N bond lengths. In the third Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three N3- and one I1- atom to form distorted corner-sharing MgIN3 tetrahedra. There are one shorter (2.07 Å) and two longer (2.09 Å) Mg–N bond lengths. The Mg–I bond length is 2.90 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. In the third N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted edge and corner-sharing NMg3B trigonal pyramids. I1- is bonded in a bent 150 degrees geometry to two equivalent Mg2+ atoms.