Materials Data on ScH24C3S3(N3O5)3 by Materials Project

Abstract

Sc(SO4)3(CN3H6)3(H2O)3 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen guanidinium molecules; eighteen water molecules; and three Sc(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.