Materials Data on Sn3SO7 by Materials Project

Sn3SO7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.73 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.94–2.14 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.55 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn+2.67+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.67+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.67+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one S6+ atom.