Materials Data on Dy3S2Cl5 by Materials Project

Abstract

Dy3S2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two equivalent S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing DyS2Cl5 pentagonal bipyramids. Both Dy–S bond lengths are 2.72 Å. There are a spread of Dy–Cl bond distances ranging from 2.71–2.97 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Dy–S bond lengths are 2.76 Å. There are a spread of Dy–Cl bond distances ranging from 2.71–3.25 Å. S2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Dy3+ atoms.