Materials Data on SrBi3I3O4 by Materials Project

Abstract

SrBiO2I(BiOI)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOI sheets oriented in the (0, 0, 1) direction and two SrBiO2I sheets oriented in the (0, 0, 1) direction. In each BiOI 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 I1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–I bond lengths are 3.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.40 Å. All Bi–I bond lengths are 3.38 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2I sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sr–O bond lengths are 2.51 Å. All Sr–I bond lengths are 3.44 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.