Materials Data on Sn13(O5F3)2 by Materials Project

Abstract

Sn13(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There are one shorter (2.14 Å) and one longer (2.16 Å) Sn–O bond lengths. The Sn–F bond length is 2.09 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.37 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.21–2.43 Å. The Sn–F bond length is 2.40 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.29 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.50 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.14 Å) and one longer (2.22 Å) Sn–O bond lengths. There are one shorter (2.26 Å) and one longer (2.53 Å) Sn–F bond lengths. In the seventh Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Sn–O bond lengths are 2.16 Å. Both Sn–F bond lengths are 2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the third O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of corner and edge-sharing OSn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms.