Materials Data on Mn3In2Sb3O14 by Materials Project

Abstract

Mn3In2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with four equivalent InO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.52 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.52 Å. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, 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, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with two equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn+2.33+ and two equivalent In3+ atoms to form corner-sharing OMn2In2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, two equivalent In3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+, one In3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, one In3+, and two Sb5+ atoms.