Materials Data on Rb6Sn2S7 by Materials Project
Rb6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.33–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.77 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.71 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent RbS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one RbS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one RbS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to five Rb1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sn4+ atoms.