Materials Data on Yb2FeSbO7 by Materials Project
Yb2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.55 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.59 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.94 Å) and four longer (1.96 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sb5+ atoms to form distorted OYb2Sb2 tetrahedra that share corners with six OYb2Sb2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Fe3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra.