DOI: 10.17188/1697417
title: Materials Data on Mg3Al(SiO4)3 by Materials Project

description: Mg3Al(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Mg3Al(SiO4)3 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.12 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Al–O bond distances ranging from 1.73–1.80 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 three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. 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 equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.65 Å) and two longer (1.66 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 equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted tetrahedral geometry to three Mg and one Al atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.