Materials Data on NbS3 by Materials Project
NbS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.61 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.49–2.85 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.11 Å. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms.