LiFe7(O3F5)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(7)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the seventh Fe site, Fe(7) is bonded to two equivalent O(3), two equivalent F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom.
LiFe7(O3F5)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. Both Li(1)-F(1) bond lengths are 2.14 Å. Both Li(1)-F(2) bond lengths are 2.05 Å. Both Li(1)-F(3) bond lengths are 1.95 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Both Fe(1)-O(1) bond lengths are 1.95 Å. Both Fe(1)-F(1) bond lengths are 2.12 Å. Both Fe(1)-F(2) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. Both Fe(2)-O(2) bond lengths are 2.00 Å. Both Fe(2)-F(1) bond lengths are 2.04 Å. Both Fe(2)-F(3) bond lengths are 1.98 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(4) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Both Fe(3)-O(2) bond lengths are 2.02 Å. Both Fe(3)-O(3) bond lengths are 2.06 Å. Both Fe(3)-F(4) bond lengths are 2.02 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(7)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Both Fe(4)-O(1) bond lengths are 2.09 Å. Both Fe(4)-O(3) bond lengths are 2.04 Å. Both Fe(4)-F(5) bond lengths are 2.03 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. Both Fe(5)-O(1) bond lengths are 1.95 Å. Both Fe(5)-F(2) bond lengths are 1.96 Å. Both Fe(5)-F(5) bond lengths are 2.12 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(7)O2F4 octahedra, corners with four equivalent Fe(3)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. Both Fe(6)-O(2) bond lengths are 1.94 Å. Both Fe(6)-F(3) bond lengths are 2.04 Å. Both Fe(6)-F(4) bond lengths are 2.06 Å. In the seventh Fe site, Fe(7) is bonded to two equivalent O(3), two equivalent F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Both Fe(7)-O(3) bond lengths are 1.92 Å. Both Fe(7)-F(4) bond lengths are 2.07 Å. Both Fe(7)-F(5) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom.