Materials Data on Ca2Sb2O7 by Materials Project

Abstract

Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.34 Å. Sb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.16 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sb5+ atoms to form OSb4 tetrahedra that share corners with sixteen OSb4 tetrahedra and edges with six equivalent OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing OCa2Sb2 tetrahedra.