Materials Data on Na6P4Pb3S16 by Materials Project
Na6Pb3P4S16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–3.23 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.06 Å) and three longer (2.07 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Pb2+, and one P5+ atom to form distorted corner-sharing SNa2PPb trigonal pyramids. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Na1+, one Pb2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pb2+, and one P5+ atom.