Materials Data on BaBiIO2 by Materials Project

Abstract

BaBiO2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ba–O bond lengths are 2.70 Å. There are two shorter (3.65 Å) and two longer (3.78 Å) Ba–I bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent IBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. I1- is bonded to four equivalent Ba2+ atoms to form IBa4 tetrahedra that share corners with four equivalent IBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent IBa4 tetrahedra.