Materials Data on Sn2(SO4)3 by Materials Project

Abstract

Sn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.40–2.60 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom.