Materials Data on Nb11S12 by Materials Project

Abstract

(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In each NbS3 sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms.