Materials Data on Ca2O3 by Materials Project

Abstract

Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the fourth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. In the fifth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the sixth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. In the seventh Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the eighth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the ninth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. In the tenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the eleventh Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the twelfth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. In the sixteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. There are twenty-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. In the fifth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the ninth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the tenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eleventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twelfth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the thirteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventeenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the nineteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twentieth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.