Materials Data on MgSiO3 by Materials Project

Abstract

MgSiO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two MgSiO2 ribbons oriented in the (0, 0, 1) direction. In each MgSiO2 ribbon, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.35 Å. In the second Mg2+ site, Mg2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.99 Å. Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom.