Materials Data on Sm2MnSbO7 by Materials Project

Abstract

Sm2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.25–2.58 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.61 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (1.99 Å) and four longer (2.12 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–52°. There are four shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with four equivalent OSm2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded to two Sm3+, one Mn3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OSm2MnSb tetrahedra.