Materials Data on MgSnO2 by Materials Project

Abstract

MgSnO2 is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.17 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form corner-sharing OMg3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sn2+ atom.