Materials Data on NaLa6Ga3S14 by Materials Project

NaLa6Ga3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share faces with two equivalent GaS6 octahedra. There are three shorter (2.69 Å) and three longer (2.75 Å) Na–S bond lengths. 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 a spread of La–S bond distances ranging from 2.84–3.32 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.26 Å) and three longer (2.30 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.26 Å) and three longer (2.30 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share faces with two equivalent NaS6 octahedra. There are three shorter (2.48 Å) and three longer (2.62 Å) Ga–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to one Na1+, three La3+, and one Ga3+ atom to form distorted SNaLa3Ga square pyramids that share corners with three SLa3Ga tetrahedra and faces with two equivalent SNaLa3Ga square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Na1+, four La3+, and one Ga3+ atom. In the fifth S2- site, S2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the sixth S2- site, S2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra.