Materials Data on SrC6(BrO4)2 by Materials Project

Abstract

SrC6(O4Br)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two SrC6(O4Br)2 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Br1- atom. The C–Br bond length is 1.88 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both O–O bond lengths are 3.17 Å. Both O–Br bond lengths are 3.61 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one C+2.67+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. Br1- is bonded in a single-bond geometry to one C+2.67+ and one O2- atom.