Materials Data on Mg3(HO2)2 by Materials Project

Abstract

Mg3(HO2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Mg3(HO2)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.07 Å) and three longer (2.16 Å) Mg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. All O–Mg bond lengths are 2.07 Å. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. The O–H bond length is 0.97 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.16 Å.