Na3ScCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second Na site, Na(2) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Sc(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form ScCl6 octahedra that share corners with six equivalent Na(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Sc(1) atom.
Na3ScCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. There is one shorter (2.80 Å) and one longer (2.82 Å) Na(1)-Cl(1) bond length. There is one shorter (2.85 Å) and one longer (3.04 Å) Na(1)-Cl(2) bond length. There is one shorter (2.79 Å) and one longer (3.15 Å) Na(1)-Cl(3) bond length. In the second Na site, Na(2) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Both Na(2)-Cl(1) bond lengths are 2.81 Å. Both Na(2)-Cl(2) bond lengths are 2.75 Å. Both Na(2)-Cl(3) bond lengths are 2.70 Å. Sc(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form ScCl6 octahedra that share corners with six equivalent Na(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Both Sc(1)-Cl(1) bond lengths are 2.51 Å. Both Sc(1)-Cl(2) bond lengths are 2.50 Å. Both Sc(1)-Cl(3) bond lengths are 2.48 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Sc(1) atom.