Ba2ScCl7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), two equivalent Cl(6), and two equivalent Cl(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(5), one Cl(6), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Sc(1) is bonded in an octahedral geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(7) atom. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the third Cl site, Cl(3) is bonded to one Ba(1), two equivalent Ba(2), and one Sc(1) atom to form distorted edge-sharing ClBa3Sc tetrahedra. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the fifth Cl site, Cl(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Ba(2) and two equivalent Ba(1) atoms. In the seventh Cl site, Cl(7) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Sc(1) atom.
Ba2ScCl7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), two equivalent Cl(6), and two equivalent Cl(7) atoms. The Ba(1)-Cl(1) bond length is 3.24 Å. The Ba(1)-Cl(2) bond length is 3.53 Å. The Ba(1)-Cl(3) bond length is 3.59 Å. The Ba(1)-Cl(4) bond length is 3.25 Å. The Ba(1)-Cl(5) bond length is 3.20 Å. There is one shorter (3.08 Å) and one longer (3.09 Å) Ba(1)-Cl(6) bond length. There is one shorter (3.22 Å) and one longer (3.31 Å) Ba(1)-Cl(7) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(5), one Cl(6), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. The Ba(2)-Cl(1) bond length is 3.39 Å. The Ba(2)-Cl(5) bond length is 3.66 Å. The Ba(2)-Cl(6) bond length is 3.02 Å. There is one shorter (3.52 Å) and one longer (3.57 Å) Ba(2)-Cl(2) bond length. There is one shorter (3.22 Å) and one longer (3.50 Å) Ba(2)-Cl(3) bond length. There is one shorter (3.27 Å) and one longer (3.55 Å) Ba(2)-Cl(4) bond length. Sc(1) is bonded in an octahedral geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(7) atom. The Sc(1)-Cl(1) bond length is 2.53 Å. The Sc(1)-Cl(2) bond length is 2.50 Å. The Sc(1)-Cl(3) bond length is 2.54 Å. The Sc(1)-Cl(4) bond length is 2.54 Å. The Sc(1)-Cl(5) bond length is 2.46 Å. The Sc(1)-Cl(7) bond length is 2.45 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the third Cl site, Cl(3) is bonded to one Ba(1), two equivalent Ba(2), and one Sc(1) atom to form distorted edge-sharing ClBa3Sc tetrahedra. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the fifth Cl site, Cl(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Ba(2) and two equivalent Ba(1) atoms. In the seventh Cl site, Cl(7) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Sc(1) atom.