Materials Data on YbTiClO3 by Materials Project

Abstract

YbTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.88 Å. There are a spread of Yb–Cl bond distances ranging from 2.82–3.09 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 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Yb3+ atoms.