Materials Data on Mn2Bi3Sb3O14 by Materials Project

Abstract

Mn2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.03 Å) and six longer (2.64 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.19 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.70 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OMnBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to one Mn2+, two equivalent Bi3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMnBi2Sb tetrahedra.