Materials Data on Ti3CuO8 by Materials Project

Abstract

Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Ti and one Cu atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ti and two equivalent Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms.