Materials Data on K3Ta2S11 by Materials Project

Abstract

K3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.18–3.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.30–3.82 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.22–3.78 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.91 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.89 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to one K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the third S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the sixth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.18- atom. In the seventh S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to four K1+ and one Ta5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.18- atom. In the tenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom.