Na3DyCl6 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 to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted NaCl6 pentagonal pyramids that share corners with two equivalent Na(2)Cl6 octahedra, corners with two equivalent Dy(1)Cl6 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids, edges with two equivalent Na(2)Cl6 octahedra, edges with two equivalent Dy(1)Cl6 octahedra, and edges with two equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-75°. 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 Dy(1)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. Dy(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form DyCl6 octahedra that share corners with six equivalent Na(2)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. 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 Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the third Cl site, Cl(3) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids.
Na3DyCl6 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 to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted NaCl6 pentagonal pyramids that share corners with two equivalent Na(2)Cl6 octahedra, corners with two equivalent Dy(1)Cl6 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids, edges with two equivalent Na(2)Cl6 octahedra, edges with two equivalent Dy(1)Cl6 octahedra, and edges with two equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-75°. There is one shorter (2.83 Å) and one longer (2.84 Å) Na(1)-Cl(1) bond length. There is one shorter (2.82 Å) and one longer (3.13 Å) Na(1)-Cl(2) bond length. There is one shorter (2.85 Å) and one longer (3.07 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 Dy(1)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. Both Na(2)-Cl(1) bond lengths are 2.86 Å. Both Na(2)-Cl(2) bond lengths are 2.72 Å. Both Na(2)-Cl(3) bond lengths are 2.74 Å. Dy(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form DyCl6 octahedra that share corners with six equivalent Na(2)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. Both Dy(1)-Cl(1) bond lengths are 2.65 Å. Both Dy(1)-Cl(2) bond lengths are 2.61 Å. Both Dy(1)-Cl(3) bond lengths are 2.63 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 Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the third Cl site, Cl(3) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids.