Materials Data on Nb(PS4)2 by Materials Project

Abstract

P2NbS8 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Nb5+ is bonded to eight S+1.88- atoms to form distorted NbS8 hexagonal bipyramids that share edges with two equivalent PS4 tetrahedra and a faceface with one NbS8 hexagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.52–2.71 Å. P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one NbS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are four inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the second S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in a water-like geometry to two equivalent P5+ atoms.