Materials Data on Mg2Sn3O8 by Materials Project

Abstract

Mg2Sn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.14 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 tetrahedra.