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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaInS2 by Materials Project

NaInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent InS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–S bond lengths are 2.91 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing SNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InS3 by Materials Project

Na3InS3 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 trigonal pyramids that share corners with two NaS6 octahedra, corners with four equivalent NaS4 tetrahedra, corners with five equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with two equivalent NaS4 trigonal pyramids, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Na–S bond distances ranging from 2.78–2.88 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with three NaS6 octahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Na–S bond distances ranging from 2.77–2.86 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with three equivalent NaS6 octahedra, edges with two equivalent NaS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent NaS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.84–3.33 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with five NaS6 octahedra, edges with two equivalent InS4 tetrahedra, and edges with four equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–3.40 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent NaS4 tetrahedra, corners with five equivalent NaS4 trigonal pyramids, edges with two NaS6 octahedra, an edgeedge with one NaS4 tetrahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SNa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–59°. In the third S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of corner and edge-sharing SNa5In octahedra. The corner-sharing octahedral tilt angles are 14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5InS4 by Materials Project

Na5InS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with four equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with four NaS4 tetrahedra, an edgeedge with one NaS6 octahedra, an edgeedge with one NaS5 square pyramid, an edgeedge with one InS4 tetrahedra, and edges with two NaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–S bond distances ranging from 2.73–2.92 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 square pyramids that share corners with two equivalent NaS6 octahedra, corners with three equivalent InS4 tetrahedra, corners with nine NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, an edgeedge with one InS4 tetrahedra, and edges with three NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Na–S bond distances ranging from 2.88–3.20 Å. In the third Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with four equivalent NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, an edgeedge with one NaS5 square pyramid, an edgeedge with one InS4 tetrahedra, and edges with two equivalent NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–S bond distances ranging from 2.71–2.96 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with ten NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, edges with two equivalent InS4 tetrahedra, and edges with four NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.91–3.22 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with six NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, an edgeedge with one NaS5 square pyramid, and edges with three NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn3S5 by Materials Project

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°.

36 MATERIALS SCIENCE↗