MgFeF4 crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the second F site, F(2) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the third F site, F(3) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing FMg2Fe2 tetrahedra. In the fourth F site, F(4) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra.
MgFeF4 crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. Both Mg(1)-F(1) bond lengths are 2.16 Å. Both Mg(1)-F(2) bond lengths are 2.21 Å. Both Mg(1)-F(3) bond lengths are 2.23 Å. Both Mg(1)-F(4) bond lengths are 2.17 Å. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. Both Mg(2)-F(1) bond lengths are 2.21 Å. Both Mg(2)-F(2) bond lengths are 2.16 Å. Both Mg(2)-F(3) bond lengths are 2.16 Å. Both Mg(2)-F(4) bond lengths are 2.19 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There is one shorter (2.09 Å) and one longer (2.45 Å) Fe(1)-F(1) bond length. There is one shorter (2.07 Å) and one longer (2.48 Å) Fe(1)-F(2) bond length. There is one shorter (2.09 Å) and one longer (2.38 Å) Fe(1)-F(3) bond length. There is one shorter (2.08 Å) and one longer (2.43 Å) Fe(1)-F(4) bond length. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the second F site, F(2) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the third F site, F(3) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing FMg2Fe2 tetrahedra. In the fourth F site, F(4) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra.