Materials Data on Sc4BCl6 by Materials Project
Sc4BCl6 is trigonal omega-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 B3- and four Cl1- atoms to form a mixture of edge and corner-sharing ScB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–B bond lengths are 2.42 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ScBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–B bond length is 2.34 Å. There are four shorter (2.58 Å) and one longer (2.73 Å) Sc–Cl bond lengths. B3- is bonded to six Sc+2.25+ atoms to form edge-sharing BSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped 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.