Materials Data on MgSnO2 by Materials Project

Abstract

MgSnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.26 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, corners with two equivalent MgO5 trigonal bipyramids, and a cornercorner with one MgO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.94–2.05 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with three MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.61 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.38 Å. In the second 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 2.14–2.28 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.65 Å. In the fourth Sn2+ site, Sn2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sn–O bond lengths are 2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form distorted OMg3Sn trigonal pyramids that share a cornercorner with one OMg2Sn2 tetrahedra and corners with two equivalent OMg3Sn trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Sn2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent Sn2+ atoms to form OMg2Sn2 tetrahedra that share corners with two equivalent OMg2Sn2 tetrahedra and a cornercorner with one OMg3Sn trigonal pyramid. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn2+ atoms.