Materials Data on Sn5BF13 by Materials Project

Abstract

BF4Sn5F9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four BF4 clusters and one Sn5F9 sheet oriented in the (1, 0, 0) direction. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the Sn5F9 sheet, there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.28 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.19–2.64 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.43 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.17 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.34 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to three Sn2+ atoms.