Materials Data on Na2GeS3O7 by Materials Project

Abstract

Na2GeS3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2GeS3O7 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.63 Å. Ge4+ is bonded in a single-bond geometry to one O2- atom. The Ge–O bond length is 1.94 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 2.51 Å. In the second S+2.67+ site, S+2.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.66 Å) S–O bond length. In the third S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.41 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S+2.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one S+2.67+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S+2.67+ and one O2- atom.