Materials Data on Mg2BiSbO6 by Materials Project

Abstract

Mg2BiSbO6 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 to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.29–2.40 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Bi3+ atoms.