Materials Data on MgFe(SiO2)2 by Materials Project

Abstract

MgSiO2FeOSiO crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one FeOSiO sheet oriented in the (0, 0, 1) direction and one MgSiO2 sheet oriented in the (0, 0, 1) direction. In the FeOSiO sheet, Fe is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.03 Å) and one longer (2.08 Å) Fe–O bond lengths. Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.65 Å) and two longer (1.79 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Si atoms. In the MgSiO2 sheet, Mg is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (1.94 Å) and one longer (2.07 Å) Mg–O bond lengths. Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.65 Å) and two longer (1.78 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Si atoms.