Materials Data on TaS3 by Materials Project

Abstract

TaS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaS3 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.50–2.60 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.47–2.90 Å. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.50–2.61 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom. The S–S bond length is 2.12 Å. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom. In the fourth S+1.67- site, S+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the eighth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S+1.67- atom.