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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaS by Materials Project

NaS crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent S1- atoms to form edge-sharing NaS6 octahedra. All Na–S bond lengths are 3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent S1- atoms. All Na–S bond lengths are 2.82 Å. S1- is bonded in a 7-coordinate geometry to six Na1+ and one S1- atom. The S–S bond length is 2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S5 by Materials Project

Na2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.06 Å. In the second Na1+ site, Na1+ is bonded to six S+0.40- atoms to form corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–S bond distances ranging from 2.94–3.08 Å. There are three inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to two Na1+ and two S+0.40- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent S+0.40- atoms. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four Na1+ and one S+0.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaS by Materials Project

NaS crystallizes in the hexagonal P-62m 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 S1- atoms. There are four shorter (2.86 Å) and two longer (2.89 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are two shorter (2.94 Å) and four longer (2.96 Å) Na–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 7-coordinate geometry to six Na1+ and one S1- atom. The S–S bond length is 2.15 Å. In the second S1- site, S1- is bonded in a 7-coordinate geometry to six Na1+ and one S1- atom. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S by Materials Project

Na2S is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with two equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.75–2.84 Å. In the second Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 square pyramids that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with six equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.26 Å. S2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S by Materials Project

Na2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.85 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S by Materials Project

Na2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with twelve equivalent NaS6 octahedra, corners with eight equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS5 trigonal bipyramids, and faces with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are three shorter (2.69 Å) and two longer (3.32 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with twelve equivalent NaS6 octahedra, corners with twelve equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS6 octahedra, faces with two equivalent NaS6 octahedra, and faces with six equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Na–S bond lengths are 3.16 Å. S2- is bonded in a 3-coordinate geometry to eleven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaS by Materials Project

NaS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–S bond lengths are 2.87 Å. S1- is bonded to six equivalent Na1+ atoms to form a mixture of corner and edge-sharing SNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaS by Materials Project

NaS crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NaS ribbons oriented in the (0, 0, 1) direction. Na1+ is bonded in a linear geometry to two equivalent S1- atoms. Both Na–S bond lengths are 2.63 Å. S1- is bonded in a linear geometry to two equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaS by Materials Project

NaS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent S1- atoms. All Na–S bond lengths are 2.94 Å. S1- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗