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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaFeS2 by Materials Project

NaFeS2 is beta beryllia-derived structured and crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form distorted NaS4 trigonal pyramids that share corners with six FeS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Na–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent NaS4 trigonal pyramids. All Fe–S bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with eight equivalent NaS4 trigonal pyramids and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded to two equivalent Na1+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SNa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeS3 by Materials Project

Na3FeS3 crystallizes in the monoclinic P2_1/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 four S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–2.86 Å. In the second 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 2.81–3.25 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent FeS4 tetrahedra, edges with two equivalent NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–S bond distances ranging from 2.84–3.47 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four Na1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6FeS4 by Materials Project

Na6FeS4 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 FeS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one FeS4 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 six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–3.44 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to nine Na1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Fe3S4 by Materials Project

Na2Fe3S4 crystallizes in the monoclinic Cm 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 NaS6 octahedra that share corners with eleven FeS4 tetrahedra, edges with six NaS6 octahedra, and edges with four FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.96 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with seven FeS4 tetrahedra, edges with six NaS6 octahedra, and edges with five FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.96 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six NaS6 octahedra, corners with two equivalent FeS4 tetrahedra, edges with three NaS6 octahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six NaS6 octahedra, corners with six FeS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of Fe–S bond distances ranging from 2.15–2.21 Å. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six NaS6 octahedra, corners with six FeS4 tetrahedra, edges with three NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Fe–S bond distances ranging from 2.18–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+ and three Fe2+ atoms to form distorted edge-sharing SNa3Fe3 octahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+ and four Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗