Materials Data on MgN(ClO2)3 by Materials Project

Abstract

MgN(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgN(O2Cl)3 sheets oriented in the (1, 0, 0) direction. Mg is bonded to four O and two equivalent Cl atoms to form corner-sharing MgCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.45 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.42 Å. N is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both N–Cl bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Mg atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom.