Materials Data on NaSb(PS3)2 by Materials Project

Abstract

NaSbP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 3.06–3.19 Å. Sb3+ is bonded to six S2- atoms to form distorted corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Sb–S bond distances ranging from 2.62–3.07 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.07 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Sb3+, and one P4+ atom to form distorted corner-sharing SNa2SbP tetrahedra. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Na1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P4+ atom.