Materials Data on Sc5CCl8 by Materials Project

Abstract

Sc5CCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–C bond length is 2.22 Å. There are four shorter (2.55 Å) and one longer (2.99 Å) Sc–Cl bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to two equivalent C4- and four Cl1- atoms to form ScC2Cl4 octahedra that share corners with four ScC2Cl4 octahedra and edges with seven ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–C bond lengths are 2.34 Å. There are two shorter (2.60 Å) and two longer (2.71 Å) Sc–Cl bond lengths. In the third Sc+2.40+ site, Sc+2.40+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScCCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.40+ atoms to form edge-sharing CSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms.