Materials Data on Y2Mn3Sb3O14 by Materials Project

Abstract

Y2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.53 Å. 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. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. 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 six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.61 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 2.24–2.57 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, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.95 Å) and four longer (2.01 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, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Mn+2.33+ atoms to form OY2Mn2 tetrahedra that share corners with six OY2Mn2 tetrahedra and an edgeedge with one OY2MnSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OY2MnSb tetrahedra. 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 one Y3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Mn+2.33+, and two Sb5+ atoms.