Materials Data on CaBi2Br2O3 by Materials Project

Abstract

CaBiO2BrBiOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOBr sheet oriented in the (0, 0, 1) direction and two CaBiO2Br sheets oriented in the (0, 0, 1) direction. In the BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.34 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms. In each CaBiO2Br sheet, Ca2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CaO4 trigonal pyramids. All Ca–O bond lengths are 2.21 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.32 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.