Materials Data on Sc4NCl6 by Materials Project
Sc4NCl6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of corner and edge-sharing ScN2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–N bond lengths are 2.31 Å. There are two shorter (2.57 Å) and two longer (2.62 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–N bond length is 2.22 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.79 Å. N3- is bonded to six Sc+2.25+ atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.