Materials Data on MgH2Cl2O by Materials Project

Abstract

MgH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH2OCl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing MgCl5O octahedra. The Mg–O bond length is 2.02 Å. There are a spread of Mg–Cl bond distances ranging from 2.52–2.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.