Materials Data on ErTiClO3 by Materials Project

Abstract

ErTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.47 Å. There are a spread of Er–Cl bond distances ranging from 2.85–3.17 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 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 Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OErTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Er3+ atoms.