Ba2CuO2Cl crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent Cl(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Cl(1)Ba6 octahedra, corners with seven equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with six equivalent Cl(1)Ba6 octahedra, and edges with six equivalent O(1)Ba3Cu tetrahedra.
Ba2CuO2Cl crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent Cl(1) atoms. All Ba(1)-O(1) bond lengths are 2.60 Å. All Ba(1)-Cl(1) bond lengths are 3.37 Å. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Cu(1)-O(1) bond lengths are 1.82 Å. O(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent Cl(1)Ba6 octahedra, corners with seven equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with six equivalent O(1)Ba3Cu tetrahedra, edges with six equivalent Cl(1)Ba6 octahedra, and edges with six equivalent O(1)Ba3Cu tetrahedra.