Materials Data on Na2(NbS2)3 by Materials Project

Abstract

Na2(NbS2)3 crystallizes in the trigonal R32 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 three shorter (2.86 Å) and three longer (2.87 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Na–S bond lengths. There are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of edge, corner, and face-sharing SNa2Nb3 square pyramids. In the second S2- site, S2- is bonded to two Na1+ and three Nb+3.33+ atoms to form a mixture of distorted edge, corner, and face-sharing SNa2Nb3 trigonal bipyramids.