Materials Data on ScH4(SO5)2 by Materials Project

Sc(SO4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight water molecules and one Sc(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom.