CsFe2F6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 11-coordinate geometry to one F(4), two equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. There are four inequivalent F sites. In the first F site, F(4) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Fe(2) atoms.
CsFe2F6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 11-coordinate geometry to one F(4), two equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. The Cs(1)-F(4) bond length is 3.13 Å. There is one shorter (3.26 Å) and one longer (3.42 Å) Cs(1)-F(3) bond length. There are two shorter (3.23 Å) and two longer (3.27 Å) Cs(1)-F(1) bond lengths. There are two shorter (3.16 Å) and two longer (3.33 Å) Cs(1)-F(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. Both Fe(1)-F(1) bond lengths are 2.00 Å. Both Fe(1)-F(2) bond lengths are 2.02 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Fe(1)-F(4) bond length. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. Both Fe(2)-F(1) bond lengths are 1.99 Å. Both Fe(2)-F(2) bond lengths are 1.97 Å. Both Fe(2)-F(3) bond lengths are 1.98 Å. There are four inequivalent F sites. In the first F site, F(4) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Fe(2) atoms.