Materials Data on SrBi3Br3O4 by Materials Project

Abstract

SrBiO2Br(BiOBr)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOBr sheets oriented in the (0, 0, 1) direction and two SrBiO2Br sheets oriented in the (0, 0, 1) direction. In each BiOBr sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Br bond lengths are 3.31 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.39 Å. All Bi–Br bond lengths are 3.17 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2Br sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. All Sr–Br bond lengths are 3.26 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSr2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.