Materials Data on La2Mn3Sb3O14 by Materials Project

Abstract

La2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of La–O bond distances ranging from 2.34–2.60 Å. In the second La3+ site, La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of La–O bond distances ranging from 2.39–2.61 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four LaO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.64 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent LaO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (1.98 Å) and four longer (2.10 Å) Mn–O bond lengths. 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 LaO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (1.99 Å) and four longer (2.02 Å) Sb–O bond lengths. 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 four LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.95 Å) and four longer (2.03 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Mn+2.33+, and two Sb5+ atoms.