DOI: 10.17188/1283800
title: Materials Data on Cs4Re6C4S9N4 by Materials Project

description: Cs4Re6C4N4S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two N3- and four S2- atoms. There are one shorter (3.13 Å) and one longer (3.45 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.48–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one N3- and two S2- atoms. The Cs–N bond length is 3.13 Å. There are one shorter (3.71 Å) and one longer (3.78 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one N3- and two S2- atoms. The Cs–N bond length is 3.06 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) Cs–S bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent N3- and five S2- atoms. There are one shorter (3.10 Å) and one longer (3.57 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.52–3.85 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form corner-sharing ReS5 square pyramids. There are three shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. In the fourth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. All Re–S bond lengths are 2.43 Å. In the fifth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the sixth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two Cs1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+ and one C2+ atom. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+ and three Re3+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Cs1+ and three Re3+ atoms.