Materials Data on Cs3Nb2S11 by Materials Project
Cs3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one S+1.18- atom.