Materials Data on NaLa(GaS2)4 by Materials Project

Abstract

NaLa(GaS2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 3.07–3.20 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.02 Å) and four longer (3.05 Å) La–S bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) La–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Na1+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SNaLaGa2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms.