CsMgFeF6 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 Mg(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 69-70°. Mg(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Mg(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 41-70°. 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 Mg(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 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 distorted bent 150 degrees geometry to one Cs(1) and two equivalent Mg(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mg(1), and one Fe(1) atom.
CsMgFeF6 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 Mg(1)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 69-70°. The Cs(1)-F(1) bond length is 3.28 Å. The Cs(1)-F(2) bond length is 3.21 Å. All Cs(1)-F(3) bond lengths are 3.25 Å. Mg(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Mg(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 41-70°. Both Mg(1)-F(2) bond lengths are 1.97 Å. All Mg(1)-F(3) bond lengths are 2.03 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 Mg(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-69°. Both Fe(1)-F(1) bond lengths are 2.00 Å. All Fe(1)-F(3) bond lengths are 1.94 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 distorted bent 150 degrees geometry to one Cs(1) and two equivalent Mg(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mg(1), and one Fe(1) atom.