Materials Data on Nb2Tl4S11 by Materials Project

Abstract

Nb2Tl4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven S2- atoms to form distorted face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.32–2.80 Å. In the second Nb5+ site, Nb5+ is bonded to seven S2- atoms to form distorted face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.31–2.82 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.34 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.28 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.46 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to two S2- atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Tl–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+, two Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Nb5+, two equivalent Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and one S2- atom. In the eighth S2- site, S2- is bonded to one Nb5+ and three Tl3+ atoms to form distorted edge-sharing SNbTl3 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. The S–S bond length is 2.07 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb5+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl3+ atoms.