Materials Data on Mg2TaSnO6 by Materials Project

Abstract

Mg2TaSnO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 65–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Sn–O bond distances ranging from 2.15–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Sn3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OMg2Sn2 tetrahedra.