Materials Data on Nb2TlPS10 by Materials Project

Abstract

TlNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 2.50–2.67 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 2.50–2.66 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Tl–S bond distances ranging from 3.16–3.89 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 1.99–2.10 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Tl1+, and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the fifth 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 2.03 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Tl1+, and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a distorted water-like geometry to one Tl1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- 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.