Materials Data on Nd3Mn2Sb3O14 by Materials Project

Abstract

Nd3Mn2Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Mn2+ sites. In the first 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 56°. All Mn–O bond lengths are 2.20 Å. In the second 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 (2.05 Å) and six longer (2.66 Å) Mn–O bond lengths. 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 43–56°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ONd2MnSb tetrahedra. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Mn2+ atom to form ONd3Mn tetrahedra that share corners with ten ONd3Mn tetrahedra and edges with three equivalent ONd2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Mn2+, and two equivalent Sb5+ atoms.