Materials Data on SmTiClO3 by Materials Project

Abstract

SmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.56 Å. There are a spread of Sm–Cl bond distances ranging from 2.94–3.15 Å. Ti4+ is bonded to six O2- atoms to form a mixture of 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 1.86–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms.