Materials Data on Na2(TaS2)3 by Materials Project

Abstract

Na2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.84 Å) and three longer (2.85 Å) Na–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three equivalent Ta+3.33+ atoms to form a mixture of face, edge, and corner-sharing SNa2Ta3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SNa2Ta3 trigonal bipyramids.