Materials Data on Sc4FeBr5 by Materials Project

Abstract

Sc4FeBr5 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 Br atoms to form edge-sharing ScFe3Br3 octahedra. There are two shorter (2.58 Å) and one longer (2.61 Å) Sc–Fe bond lengths. There are one shorter (2.83 Å) and two longer (2.95 Å) Sc–Br bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Br atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Br bond distances ranging from 2.74–3.26 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Br atoms. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Br bond distances ranging from 2.75–3.19 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms.