Materials Data on ZrTiCuO5 by Materials Project

Abstract

CuZrTiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.31 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OZr2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Zr4+ and one Ti4+ atom to form OZr3Ti tetrahedra that share corners with six OZr2Cu2 tetrahedra and edges with three OZr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms.