Materials Data on BaBi2(BrO)2 by Materials Project

Abstract

BaBrBi2O2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBr sheets oriented in the (0, 0, 1) direction and two Bi2O2Br sheets oriented in the (0, 0, 1) direction. In each BaBr sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.27 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In each Bi2O2Br sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.38 Å. All Bi–Br bond lengths are 3.28 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.38 Å. O2- is bonded to four Bi2+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.