CsNiCuF6 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 Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. 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 Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(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 41-69°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(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 Cu(1) atom.
CsNiCuF6 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 Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The Cs(1)-F(1) bond length is 3.11 Å. The Cs(1)-F(2) bond length is 3.19 Å. All Cs(1)-F(3) bond lengths are 3.15 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 Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. Both Ni(1)-F(1) bond lengths are 1.97 Å. All Ni(1)-F(3) bond lengths are 2.02 Å. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(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 41-69°. Both Cu(1)-F(2) bond lengths are 1.98 Å. All Cu(1)-F(3) bond lengths are 1.92 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(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 Cu(1) atom.