Materials Data on Tm2Ti2O7 by Materials Project

Abstract

Tm2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.46 Å) Tm–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form corner-sharing OTm4 tetrahedra.