Materials Data on Mg2ClO3 by Materials Project

Abstract

Mg2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing MgCl2O4 octahedra. There are two shorter (2.04 Å) and two longer (2.13 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. The Mg–Cl bond length is 2.65 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.59 Å. Cl is bonded in a 3-coordinate geometry to three Mg atoms.