Materials Data on K3Yb(SO4)3 by Materials Project

Abstract

K3Yb(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.44 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one YbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of K–O bond distances ranging from 2.53–2.91 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one KO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one YbO6 octahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 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 two equivalent KO6 octahedra and corners with two equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Yb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Yb3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Yb3+, and one S6+ atom.