Materials Data on Sc5Cl8 by Materials Project

Abstract

Sc5Cl8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sc5Cl8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Cl atoms to form ScCl6 octahedra that share corners with four equivalent ScCl4 trigonal pyramids and edges with two equivalent ScCl6 octahedra. There are four shorter (2.52 Å) and two longer (2.63 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded to four Cl atoms to form distorted ScCl4 trigonal pyramids that share corners with two equivalent ScCl6 octahedra and corners with two equivalent ScCl4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. All Sc–Cl bond lengths are 2.63 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.