Materials Data on Tm3SbO7 by Materials Project

Abstract

Tm3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Tm–O bond distances ranging from 2.18–2.41 Å. In the second Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.75 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with four equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the third O2- site, O2- is bonded to three Tm3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTm3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Sb5+ atom.