Materials Data on Tm2TiO5 by Materials Project

Abstract

Tm2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.15–2.49 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (1.97 Å) and two longer (2.08 Å) Ti–O bond lengths. There are three 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 in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids.