NaFeS2 crystallizes in the orthorhombic I222 space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. S(1) is bonded to two equivalent Na(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SNa2Fe2 tetrahedra.
NaFeS2 crystallizes in the orthorhombic I222 space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. There are two shorter (2.78 Å) and two longer (2.86 Å) Na(1)-S(1) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. All Fe(1)-S(1) bond lengths are 2.20 Å. In the second Fe site, Fe(2) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. All Fe(2)-S(1) bond lengths are 2.15 Å. S(1) is bonded to two equivalent Na(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SNa2Fe2 tetrahedra.