Materials Data on RbSb4S7O by Materials Project

Abstract

RbSb4S7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSb4S7O sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to five S+1.86- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.51–3.63 Å. The Rb–O bond length is 3.31 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.14 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted see-saw-like geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S+1.86- atoms. There are two shorter (2.44 Å) and one longer (2.75 Å) Sb–S bond lengths. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S+1.86- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are seven inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the second S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.17 Å. In the third S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fourth S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one Sb+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. In the sixth S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.20 Å. In the seventh S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to three Sb+3.50+ atoms. O2- is bonded in a distorted single-bond geometry to one Rb1+ and three S+1.86- atoms.