CsTaCl6 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(1)Cl12 cuboctahedra, corners with two equivalent Ta(1)Cl6 octahedra, edges with four equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Ta(1)Cl6 octahedra, and faces with two equivalent Ta(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 46°. Ta(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form TaCl6 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom.
CsTaCl6 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(1)Cl12 cuboctahedra, corners with two equivalent Ta(1)Cl6 octahedra, edges with four equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Ta(1)Cl6 octahedra, and faces with two equivalent Ta(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (3.72 Å) and two longer (3.75 Å) Cs(1)-Cl(1) bond lengths. There are two shorter (3.64 Å) and two longer (3.69 Å) Cs(1)-Cl(2) bond lengths. There are two shorter (3.70 Å) and two longer (3.73 Å) Cs(1)-Cl(3) bond lengths. Ta(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form TaCl6 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. Both Ta(1)-Cl(1) bond lengths are 2.36 Å. Both Ta(1)-Cl(2) bond lengths are 2.36 Å. Both Ta(1)-Cl(3) bond lengths are 2.36 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom.