Materials Data on TmTiClO3 by Materials Project
TmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.43 Å) Tm–O bond lengths. There are a spread of Tm–Cl bond distances ranging from 2.78–3.19 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tm3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTmTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Tm3+ atoms.