Materials Data on Sn7(SBr5)2 by Materials Project

Abstract

Sn7(SBr5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn7(SBr5)2 sheet oriented in the (0, 1, 0) direction. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.69 Å) and one longer (2.83 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Sn–Br bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.80–3.34 Å. In the fourth Sn2+ site, Sn2+ is bonded to five Br1- atoms to form distorted corner-sharing SnBr5 trigonal bipyramids. There are a spread of Sn–Br bond distances ranging from 2.77–3.34 Å. In the fifth Sn2+ site, Sn2+ is bonded to one S2- and four Br1- atoms to form corner-sharing SnSBr4 square pyramids. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.83–3.27 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.63–2.82 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.82–3.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Sn2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.