Materials Data on Yb2(SO4)3 by Materials Project

Abstract

Yb2(SO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. All Yb–O bond lengths are 2.32 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.32 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.30 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. All S–O bond lengths are 1.48 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom.