Materials Data on CaZn2O8 by Materials Project

Abstract

CaZn2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent CaO8 hexagonal bipyramids and corners with four equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and corners with two equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom.