Materials Data on SrSn2Br6O5 by Materials Project

Abstract

SrSn2O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.95 Å. Sn4+ is bonded in a 4-coordinate geometry to one O2- and three Br atoms. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Br bond distances ranging from 2.51–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one O2-, and one Br atom. The O–O bond length is 1.23 Å. The O–Br bond length is 2.94 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to one Sr2+ and two equivalent Br atoms. Both O–Br bond lengths are 2.16 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sn4+ atom. In the second Br site, Br is bonded in a water-like geometry to one Sn4+ and one O2- atom. In the third Br site, Br is bonded in a bent 120 degrees geometry to one Sn4+ and one O2- atom.