CsZnFeF6 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 Fe(1)F6 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(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 Fe(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. 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 Fe(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 Fe(1), and one Zn(1) atom.
CsZnFeF6 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 Fe(1)F6 octahedra and corners with six equivalent Zn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. The Cs(1)-F(1) bond length is 3.31 Å. The Cs(1)-F(2) bond length is 3.10 Å. All Cs(1)-F(3) bond lengths are 3.18 Å. Fe(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(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 Fe(1)-F(1) bond lengths are 1.97 Å. All Fe(1)-F(3) bond lengths are 1.91 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 Fe(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. Both Zn(1)-F(2) bond lengths are 1.97 Å. All Zn(1)-F(3) bond lengths are 2.04 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 Fe(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 Fe(1), and one Zn(1) atom.