Cs3ScCl6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(6), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. In the third Cs site, Cs(3) is bonded in a 10-coordinate geometry to one Cl(4), one Cl(6), two equivalent Cl(3), three equivalent Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second Sc site, Sc(2) is bonded in an octahedral geometry to two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), three equivalent Cs(3), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), three equivalent Cs(3), and one Sc(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Sc(1) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), and one Sc(2) atom. In the fifth Cl site, Cl(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Sc(2) atom. In the sixth Cl site, Cl(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Sc(2) atom.
Cs3ScCl6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(6), two equivalent Cl(4), and two equivalent Cl(5) atoms. The Cs(1)-Cl(1) bond length is 3.39 Å. The Cs(1)-Cl(2) bond length is 3.63 Å. The Cs(1)-Cl(3) bond length is 3.52 Å. The Cs(1)-Cl(6) bond length is 3.41 Å. There is one shorter (3.55 Å) and one longer (3.75 Å) Cs(1)-Cl(4) bond length. There is one shorter (3.38 Å) and one longer (3.41 Å) Cs(1)-Cl(5) bond length. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. The Cs(2)-Cl(1) bond length is 3.76 Å. The Cs(2)-Cl(2) bond length is 3.41 Å. The Cs(2)-Cl(3) bond length is 3.56 Å. The Cs(2)-Cl(4) bond length is 3.41 Å. There is one shorter (3.52 Å) and one longer (3.54 Å) Cs(2)-Cl(5) bond length. Both Cs(2)-Cl(6) bond lengths are 3.66 Å. In the third Cs site, Cs(3) is bonded in a 10-coordinate geometry to one Cl(4), one Cl(6), two equivalent Cl(3), three equivalent Cl(1), and three equivalent Cl(2) atoms. The Cs(3)-Cl(4) bond length is 3.89 Å. The Cs(3)-Cl(6) bond length is 3.69 Å. There is one shorter (3.61 Å) and one longer (3.79 Å) Cs(3)-Cl(3) bond length. There are a spread of Cs(3)-Cl(1) bond distances ranging from 3.56-3.85 Å. There are a spread of Cs(3)-Cl(2) bond distances ranging from 3.59-4.13 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Both Sc(1)-Cl(1) bond lengths are 2.53 Å. Both Sc(1)-Cl(2) bond lengths are 2.51 Å. Both Sc(1)-Cl(3) bond lengths are 2.49 Å. In the second Sc site, Sc(2) is bonded in an octahedral geometry to two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. Both Sc(2)-Cl(4) bond lengths are 2.50 Å. Both Sc(2)-Cl(5) bond lengths are 2.51 Å. Both Sc(2)-Cl(6) bond lengths are 2.52 Å. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), three equivalent Cs(3), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), three equivalent Cs(3), and one Sc(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Sc(1) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), and one Sc(2) atom. In the fifth Cl site, Cl(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Sc(2) atom. In the sixth Cl site, Cl(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Sc(2) atom.