Materials Data on Na3ScCl6 by Materials Project

Abstract

Na3ScCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Na–Cl bond distances ranging from 2.76–2.85 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are two shorter (2.50 Å) and four longer (2.52 Å) Sc–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom.