Materials Data on NaIn3S5 by Materials Project

Abstract

NaIn3S5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.28 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of In–S bond distances ranging from 2.55–2.96 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of In–S bond distances ranging from 2.64–2.77 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.54 Å) and four longer (2.75 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.64 Å) and two longer (2.74 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent SNa2In3 square pyramids, corners with five SNa2In3 trigonal bipyramids, edges with two equivalent SNaIn5 octahedra, an edgeedge with one SNa2In3 square pyramid, and edges with four SNa2In3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent SNaIn5 octahedra, corners with four equivalent SNa2In3 square pyramids, corners with three equivalent SNa2In3 trigonal bipyramids, edges with two equivalent SNaIn5 octahedra, edges with two equivalent SNa2In3 square pyramids, and edges with three SNa2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the fourth S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form SNa2In3 square pyramids that share a cornercorner with one SNa2In3 square pyramid, corners with six SNa2In3 trigonal bipyramids, edges with four equivalent SNaIn5 octahedra, edges with two equivalent SNa2In3 square pyramids, and edges with three SNa2In3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Na1+ and five In3+ atoms to form SNaIn5 octahedra that share corners with two equivalent SNaIn5 octahedra, corners with two equivalent SNa2In3 trigonal bipyramids, edges with three equivalent SNaIn5 octahedra, edges with four equivalent SNa2In3 square pyramids, and edges with four SNa2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°.