Materials Data on Rb4Ta2S11 by Materials Project

Abstract

Rb4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.46–4.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 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 2.26–2.84 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ta5+ atom. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, 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 2-coordinate geometry to three Rb1+ and two Ta5+ atoms. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the seventh S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the ninth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom.