Materials Data on Sc5NCl8 by Materials Project

Abstract

Sc5NCl8 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+2.20+ sites. In the first Sc+2.20+ site, Sc+2.20+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–N bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–3.01 Å. In the second Sc+2.20+ site, Sc+2.20+ is bonded to two equivalent N3- and four Cl1- atoms to form ScN2Cl4 octahedra that share corners with four ScN2Cl4 octahedra and edges with seven ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–N bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.57–2.70 Å. In the third Sc+2.20+ site, Sc+2.20+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScNCl5 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. N3- is bonded to six Sc+2.20+ atoms to form edge-sharing NSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms.