Materials Data on Mg(SnO2)2 by Materials Project

Abstract

Mg(SnO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent SnO6 octahedra and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.24–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sn3+ atoms.