Materials Data on Nd2TiCuO6 by Materials Project

Abstract

Nd2TiCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing ONd2TiCu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ti4+, and one Cu2+ atom.