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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6ZnS4 by Materials Project

Na6ZnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.17 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnS2 by Materials Project

Na2ZnS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.35 Å. In the second Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form distorted NaS4 tetrahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and edges with four equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.83–2.87 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and an edgeedge with one ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.30–2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to six Na1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SNa6Zn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn3S4 by Materials Project

Na2Zn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Na–S bond distances ranging from 3.05–3.48 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.48 Å) Zn–S bond lengths. S2- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zn3S5 by Materials Project

Na4Zn3S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with three ZnS4 tetrahedra, an edgeedge with one NaS6 octahedra, edges with four ZnS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Na–S bond distances ranging from 2.69–2.81 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 square pyramids that share corners with three equivalent NaS6 octahedra, corners with four ZnS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, edges with four equivalent NaS5 square pyramids, and edges with four ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are three shorter (2.95 Å) and two longer (3.01 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with three equivalent NaS5 square pyramids, corners with five ZnS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, edges with four equivalent NaS6 octahedra, edges with five ZnS4 tetrahedra, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Na–S bond distances ranging from 2.89–3.12 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.78–2.95 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with six ZnS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, edges with two equivalent NaS6 octahedra, and edges with three equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.39 Å) and three longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with six ZnS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS5 square pyramid, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zn–S bond distances ranging from 2.32–2.49 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with six ZnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Zn–S bond distances ranging from 2.35–2.48 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 Zn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to six Na1+ and two Zn2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three Zn2+ atoms to form a mixture of distorted corner and edge-sharing SNa3Zn3 octahedra. The corner-sharing octahedral tilt angles are 72°. In the fifth S2- site, S2- is bonded to three Na1+ and three Zn2+ atoms to form a mixture of distorted corner and edge-sharing SNa3Zn3 octahedra. The corner-sharing octahedral tilt angles are 72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn3S4 by Materials Project

Na2Zn3S4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.80–3.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.49 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to four equivalent S2- atoms. There are two shorter (2.18 Å) and two longer (3.16 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnS2 by Materials Project

Na2ZnS2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.77–3.37 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.72–3.05 Å. Zn2+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing ZnS4 trigonal pyramids. There are a spread of Zn–S bond distances ranging from 2.25–2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.26 Å. Zn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Zn2+ atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

Na2Zn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.72–3.39 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight ZnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with four ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–2.96 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six ZnS4 tetrahedra, edges with five NaS6 octahedra, and edges with six ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.88–2.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three NaS6 octahedra, corners with five ZnS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Zn–S bond distances ranging from 2.37–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent ZnS4 tetrahedra, edges with two NaS6 octahedra, and edges with two ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Zn–S bond distances ranging from 2.35–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Na1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded to three Na1+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing SNa3Zn3 pentagonal pyramids. In the third S2- site, S2- is bonded to four Na1+ and two Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing SNa4Zn2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

Na2Zn2S3 is Hausmannite-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.01 Å. Zn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Zn2+ atoms to form distorted SNa3Zn3 octahedra that share corners with six equivalent SNa2Zn2 trigonal pyramids and edges with six equivalent SNa3Zn3 octahedra. In the second S2- site, S2- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing SNa2Zn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–67°.

36 MATERIALS SCIENCE↗