Materials Data on Sc4FeCl5 by Materials Project

Abstract

Sc4FeCl5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Cl atoms to form a mixture of distorted corner and edge-sharing ScFe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.57 Å) and one longer (2.59 Å) Sc–Fe bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Cl atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Cl bond distances ranging from 2.59–2.99 Å. In the third Sc site, Sc is bonded to one Fe and five Cl atoms to form a mixture of distorted corner and edge-sharing ScFeCl5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.89 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.