CaCuO2 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OCa4Cu square pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms.
CaCuO2 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Ca(1)-O(2) bond lengths are 2.39 Å. All Ca(1)-O(1) bond lengths are 2.35 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. Both Cu(2)-O(1) bond lengths are 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OCa4Cu square pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms.