LiFe2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(5), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. In the second Fe site, Fe(2) is bonded to one F(4), one F(5), two equivalent F(6), and two equivalent F(7) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms.
LiFe2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(5), two equivalent F(1), and two equivalent F(2) atoms. The Li(1)-F(3) bond length is 2.06 Å. The Li(1)-F(5) bond length is 2.42 Å. There is one shorter (1.94 Å) and one longer (2.13 Å) Li(1)-F(1) bond length. There is one shorter (1.90 Å) and one longer (1.93 Å) Li(1)-F(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. The Fe(1)-F(1) bond length is 1.87 Å. The Fe(1)-F(2) bond length is 1.89 Å. The Fe(1)-F(4) bond length is 1.95 Å. The Fe(1)-F(5) bond length is 1.99 Å. There is one shorter (1.95 Å) and one longer (2.02 Å) Fe(1)-F(3) bond length. In the second Fe site, Fe(2) is bonded to one F(4), one F(5), two equivalent F(6), and two equivalent F(7) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. The Fe(2)-F(4) bond length is 1.94 Å. The Fe(2)-F(5) bond length is 1.96 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe(2)-F(6) bond length. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe(2)-F(7) bond length. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms.