Materials Data on TiCdO3 by Materials Project

Abstract

CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.67 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.