Materials Data on CaO2 by Materials Project

Abstract

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.