CsNiZnF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Zn(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Zn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ni(1), and one Zn(1) atom.
CsNiZnF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. The Cs(1)-F(1) bond length is 3.30 Å. The Cs(1)-F(2) bond length is 3.14 Å. All Cs(1)-F(3) bond lengths are 3.20 Å. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Zn(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Both Ni(1)-F(1) bond lengths are 1.98 Å. All Ni(1)-F(3) bond lengths are 1.90 Å. Zn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form ZnF6 octahedra that share corners with two equivalent Zn(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-71°. Both Zn(1)-F(2) bond lengths are 1.99 Å. All Zn(1)-F(3) bond lengths are 2.09 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Zn(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Ni(1), and one Zn(1) atom.