LiFeF4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 7-coordinate geometry to one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Fe(1) is bonded to one F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted edge-sharing FeF7 pentagonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing FLi2Fe2 tetrahedra. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Fe(1) atoms.
LiFeF4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 7-coordinate geometry to one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(1)-F(4) bond length is 2.18 Å. There is one shorter (1.98 Å) and one longer (2.05 Å) Li(1)-F(1) bond length. There is one shorter (2.32 Å) and one longer (2.33 Å) Li(1)-F(2) bond length. There is one shorter (2.10 Å) and one longer (2.41 Å) Li(1)-F(3) bond length. Fe(1) is bonded to one F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted edge-sharing FeF7 pentagonal bipyramids. The Fe(1)-F(1) bond length is 1.90 Å. Both Fe(1)-F(2) bond lengths are 2.06 Å. There is one shorter (1.99 Å) and one longer (2.26 Å) Fe(1)-F(3) bond length. There is one shorter (2.00 Å) and one longer (2.08 Å) Fe(1)-F(4) bond length. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing FLi2Fe2 tetrahedra. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Fe(1) atoms.