Materials Data on GdYScSbO7 by Materials Project

Abstract

YGdScSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.59 Å. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.61 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There are two shorter (2.11 Å) and four longer (2.13 Å) Sc–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 ScO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–52°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Y3+ atoms to form OGd2Y2 tetrahedra that share corners with six OGd2Y2 tetrahedra and an edgeedge with one OGd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Y3+, one Sc3+, and one Sb5+ atom.