Materials Data on KTbH2C2SO9 by Materials Project

Abstract

KTbC2H2SO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.17 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Tb3+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C4+ atom.