Materials Data on KTbH(SO4)2 by Materials Project

Abstract

KTbH(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. Tb4+ is bonded in a 7-coordinate geometry to one H1+ and seven O2- atoms. The Tb–H bond length is 2.76 Å. There are a spread of Tb–O bond distances ranging from 2.26–2.45 Å. H1+ is bonded in a single-bond geometry to one Tb4+ atom. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb4+, and one S5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb4+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb4+, and one S5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb4+, and one S5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Tb4+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb4+, and one S5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Tb4+, and one S5+ atom.