Materials Data on Gd2SCl4 by Materials Project

Abstract

Gd2SCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.06 Å. In the second Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.05 Å. S2- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms.