Materials Data on Nb2PS10 by Materials Project

Abstract

PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.05 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.07 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the ninth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one P5+ atom.