Materials Data on Na4Ga2S5 by Materials Project

Abstract

Na4Ga2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with seven NaS6 octahedra, corners with three GaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with four GaS4 tetrahedra, and faces with two NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Na–S bond distances ranging from 2.83–3.10 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with eight NaS6 octahedra, corners with four GaS4 tetrahedra, edges with three NaS6 octahedra, edges with three GaS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Na–S bond distances ranging from 2.77–3.25 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.53 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with seven NaS6 octahedra, corners with four GaS4 tetrahedra, edges with four NaS6 octahedra, edges with two equivalent GaS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Na–S bond distances ranging from 2.75–3.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven NaS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with four NaS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–79°. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four NaS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with five NaS6 octahedra. The corner-sharing octahedra tilt angles range from 23–69°. There are a spread of Ga–S bond distances ranging from 2.24–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SNa5Ga octahedra. The corner-sharing octahedral tilt angles are 9°.