Materials Data on CaTi2O5 by Materials Project

Abstract

CaTi2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Ti4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Ti4+ atom.