Materials Data on Er2CrSbO7 by Materials Project

Abstract

Er2CrSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.47 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.49 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. All Cr–O bond lengths are 2.03 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (1.99 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 to four Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six OEr2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OEr2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Er3+, one Cr3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2CrSb tetrahedra.