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CaO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CaO2 sheet oriented in the (0, 0, 1) direction. Ca is bonded to six equivalent O atoms to form distorted edge-sharing CaO6 octahedra. All Ca–O bond lengths are 2.36 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms.
CaO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted q4 geometry to ten equivalent O atoms. There are eight shorter (2.45 Å) and two longer (2.74 Å) Ca–O bond lengths. O is bonded in a 6-coordinate geometry to five equivalent Ca and one O atom. The O–O bond length is 1.52 Å.
CaO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are six shorter (2.42 Å) and two longer (2.45 Å) Ca–O bond lengths. O is bonded to four equivalent Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.
CaO2 is Fluorite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.
CaCO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one CaO2 framework. In the CaO2 framework, Ca2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Ca–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.47 Å.