Materials Data on Mg2BN2Cl by Materials Project

Abstract

Mg2BN2Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent Cl1- atoms. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. There are a spread of Mg–Cl bond distances ranging from 2.59–3.03 Å. In the second Mg2+ site, Mg2+ is bonded to three N3- and two equivalent Cl1- atoms to form distorted corner-sharing MgN3Cl2 trigonal bipyramids. There are one shorter (2.05 Å) and two longer (2.09 Å) Mg–N bond lengths. There are one shorter (2.65 Å) and one longer (2.98 Å) Mg–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form corner-sharing NMg3B tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Mg2+ atoms.