Materials Data on Na2Ga2GeS6 by Materials Project

Abstract

Na2Ga2GeS6 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.81–2.96 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to two equivalent Na1+, one Ga3+, and one Ge4+ atom to form corner-sharing SNa2GaGe tetrahedra.