Materials Data on Sc7BCl12 by Materials Project
Sc7BCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to one B3- and five Cl1- atoms to form ScBCl5 octahedra that share corners with three equivalent ScBCl5 octahedra and edges with six ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–B bond length is 2.34 Å. There are a spread of Sc–Cl bond distances ranging from 2.56–2.79 Å. B3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms.