DOI: 10.17188/1652836
title: Materials Data on Mg4Si6O23 by Materials Project

description: (Mg2Si3O10)4(O2)3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, four water molecules, and one Mg2Si3O10 framework. In the Mg2Si3O10 framework, there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.31 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.54 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in an L-shaped geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.