Materials Data on Y2CrSbO7 by Materials Project

Abstract

Y2CrSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, 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 CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.21–2.51 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.52 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. All Cr–O bond lengths are 2.04 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.00 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 four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OY2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OY2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+, one Cr3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OY2CrSb tetrahedra.