Materials Data on NaYb3Ti2(SbO7)2 by Materials Project

Abstract

NaYb3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. 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 two equivalent NaO8 hexagonal bipyramids, edges with four equivalent YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.57 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.20–2.62 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There is two shorter (1.94 Å) and four longer (1.97 Å) Ti–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 TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Yb3+, and two equivalent Sb5+ atoms to form distorted ONaYbSb2 tetrahedra that share corners with six ONaYbSb2 tetrahedra and an edgeedge with one ONaYb3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form a mixture of edge and corner-sharing ONaYb3 tetrahedra.