Materials Data on BaBiClO2 by Materials Project

Abstract

BaBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.69 Å. There are two shorter (3.36 Å) and two longer (3.51 Å) Ba–Cl bond lengths. 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 Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent ClBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent ClBa4 tetrahedra.