Materials Data on NaNb2PS10 by Materials Project
NaNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaNb2PS10 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.35 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form 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 2.49–2.68 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.