Materials Data on K3Sc(HO)6 by Materials Project
K3Sc(H2O3)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one K3Sc(H2O3)2 framework. In the K3Sc(H2O3)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.82 Å) and two longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.65 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sc3+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sc3+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sc3+, and one H1+ atom.