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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Cu4S3 by Materials Project

Na2Cu4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.01 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.92–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.37 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(CuS)4 by Materials Project

Na3Cu4S4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Na–S bond distances ranging from 2.84–3.10 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.89 Å) and two longer (3.02 Å) Na–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu5S3 by Materials Project

NaCu5S3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six equivalent S2- atoms. All Na–Cu bond lengths are 2.72 Å. All Na–S bond lengths are 3.06 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to one Na1+ and two equivalent S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cu2S3 by Materials Project

Na4Cu2S3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.74 Å. In the second Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.89 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.85 Å) Na–S bond lengths. In the fifth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) Na–S bond lengths. In the sixth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.84 Å. In the seventh Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.84 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Cu1+ atoms to form SNa4Cu2 octahedra that share corners with four equivalent SNa4Cu2 octahedra, corners with three equivalent SNa6Cu pentagonal bipyramids, and an edgeedge with one SNa6Cu pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 59–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the third S2- site, S2- is bonded to six Na1+ and one Cu1+ atom to form distorted SNa6Cu pentagonal bipyramids that share corners with three equivalent SNa4Cu2 octahedra, a cornercorner with one SNa6Cu pentagonal bipyramid, an edgeedge with one SNa4Cu2 octahedra, and edges with three equivalent SNa6Cu pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(Cu6S5)2 by Materials Project

Na7Cu12S10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.94 Å) and two longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.80–3.07 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.89–3.09 Å. In the fifth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. All Na–S bond lengths are 2.94 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.84–3.14 Å. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.79–3.07 Å. In the eighth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.02 Å. There are twelve inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) Cu–S bond lengths. In the third Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the fifth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Cu–S bond lengths. In the sixth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Cu–S bond lengths. In the seventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the eighth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. In the ninth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Cu–S bond lengths. In the tenth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Cu–S bond lengths. In the eleventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the twelfth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the seventh S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the tenth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CuS)4 by Materials Project

Na(CuS)4 crystallizes in the trigonal P-3m1 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 CuS4 tetrahedra and edges with six equivalent NaS6 octahedra. All Na–S bond lengths are 2.93 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NaS6 octahedra, corners with three equivalent SCu3S tetrahedra, and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu+1.75+ and one S2- atom to form SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with six equivalent SCu3S tetrahedra. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Cu+1.75+ atoms.

36 MATERIALS SCIENCE↗