Materials Data on Tm2TiCuO6 by Materials Project

Abstract

Tm2TiCuO6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.54 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is two shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.89 Å) and three longer (2.06 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Cu2+ atom to form OTm3Cu tetrahedra that share corners with seven equivalent OTm3Cu tetrahedra and edges with three equivalent OTm2Cu3 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 Tm3+ and three equivalent Cu2+ atoms to form OTm2Cu3 trigonal bipyramids that share corners with six equivalent OTm2Cu3 trigonal bipyramids and edges with six equivalent OTm3Cu tetrahedra.