Materials Data on Cs4Ta2S11 by Materials Project
Cs4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.44–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.85 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Cs1+, one Ta5+, and one S+1.27- atom. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ta5+ atoms. In the seventh S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom.