Materials Data on K3Ta2AsS11 by Materials Project

Abstract

K3Ta2AsS11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.31–3.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.19–3.69 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.28–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.80 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.87 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S+1.64- atoms. There are a spread of As–S bond distances ranging from 2.26–2.31 Å. There are eleven inequivalent S+1.64- sites. In the first S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.07 Å. In the second S+1.64- site, S+1.64- is bonded in an L-shaped geometry to one K1+, one Ta5+, and one As5+ atom. In the third S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the fourth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the fifth S+1.64- site, S+1.64- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the sixth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.64- atom. In the seventh S+1.64- site, S+1.64- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one As5+ atom. In the eighth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to one K1+, two Ta5+, and one S+1.64- atom. In the ninth S+1.64- site, S+1.64- is bonded in a distorted L-shaped geometry to two K1+, one Ta5+, and one As5+ atom. In the tenth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.64- site, S+1.64- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom.