Materials Data on Tb2TiCuO6 by Materials Project

Abstract

Tb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.56 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.91 Å) and three longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with seven equivalent OTb3Cu tetrahedra and edges with three equivalent OTb2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and three equivalent Cu2+ atoms to form OTb2Cu3 trigonal bipyramids that share corners with six equivalent OTb2Cu3 trigonal bipyramids and edges with six equivalent OTb3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. All O–Tb bond lengths are 2.45 Å.