LiFe6O7F5 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid, corners with two equivalent Fe(5)O4F2 pentagonal pyramids, corners with two equivalent Fe(2)O5F pentagonal pyramids, and  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-64°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), one F(1), and one F(5) atom to form distorted FeO5F2 pentagonal bipyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one Fe(5)O4F2 pentagonal pyramid,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 pentagonal pyramid, and edges with two equivalent Fe(2)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form distorted FeO5F pentagonal pyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, corners with two equivalent Li(1)OF5 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(1)O5F2 pentagonal bipyramids, and  an edgeedge with one Fe(5)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-65°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Li(1)OF5 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid,  a cornercorner with one Fe(5)O4F2 pentagonal pyramid,  a cornercorner with one Fe(2)O5F pentagonal pyramid,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid,  an edgeedge with one Fe(5)O4F2 pentagonal pyramid, and  an edgeedge with one Fe(2)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 43-62°. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one O(6), one O(7), one F(3), and one F(4) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Li(1)OF5 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid,  a cornercorner with one Fe(5)O4F2 pentagonal pyramid,  a cornercorner with one Fe(2)O5F pentagonal pyramid,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid,  an edgeedge with one Fe(5)O4F2 pentagonal pyramid, and  an edgeedge with one Fe(2)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-64°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one O(7), one F(2), and one F(5) atom to form distorted FeO4F2 pentagonal pyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, corners with two equivalent Li(1)OF5 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid, and  an edgeedge with one Fe(2)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 44-57°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(7), and one F(4) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom to form OFe4 trigonal pyramids that share  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  a cornercorner with one O(3)Fe4 trigonal pyramid, corners with two equivalent O(6)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(1)LiFe3 tetrahedra,  an edgeedge with one O(3)Fe4 trigonal pyramid, and  an edgeedge with one O(7)Fe4 trigonal pyramid. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(4)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid, corners with two equivalent O(7)Fe4 trigonal pyramids,  an edgeedge with one O(4)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 trigonal pyramid, and  an edgeedge with one O(6)Fe4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom to form OFe4 tetrahedra that share  a cornercorner with one O(3)Fe4 trigonal pyramid,  a cornercorner with one O(7)Fe4 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent O(6)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(1)LiFe3 tetrahedra,  an edgeedge with one O(3)Fe4 trigonal pyramid, and  an edgeedge with one O(7)Fe4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Fe(2), one Fe(3), one Fe(5), and one Fe(6) atom to form OFe4 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid,  a cornercorner with one O(6)Fe4 trigonal pyramid, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with two equivalent O(7)Fe4 trigonal pyramids,  an edgeedge with one O(4)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 trigonal pyramid, and  an edgeedge with one O(6)Fe4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 trigonal pyramid, and  an edgeedge with one O(7)Fe4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(6) atom to form OFe4 trigonal pyramids that share  a cornercorner with one O(4)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one O(6)Fe4 trigonal pyramid, corners with two equivalent O(3)Fe4 trigonal pyramids,  an edgeedge with one O(4)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 trigonal pyramid, and  an edgeedge with one O(6)Fe4 trigonal pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), 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(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(5) atom.
LiFe6O7F5 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid, corners with two equivalent Fe(5)O4F2 pentagonal pyramids, corners with two equivalent Fe(2)O5F pentagonal pyramids, and  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-64°. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-F(1) bond length is 1.96 Å. The Li(1)-F(2) bond length is 2.07 Å. The Li(1)-F(3) bond length is 2.07 Å. The Li(1)-F(4) bond length is 1.96 Å. The Li(1)-F(5) bond length is 2.06 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), one F(1), and one F(5) atom to form distorted FeO5F2 pentagonal bipyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one Fe(5)O4F2 pentagonal pyramid,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 pentagonal pyramid, and edges with two equivalent Fe(2)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-56°. The Fe(1)-O(1) bond length is 2.20 Å. The Fe(1)-O(2) bond length is 2.19 Å. The Fe(1)-O(3) bond length is 2.25 Å. The Fe(1)-O(4) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 2.06 Å. The Fe(1)-F(1) bond length is 2.11 Å. The Fe(1)-F(5) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form distorted FeO5F pentagonal pyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, corners with two equivalent Li(1)OF5 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(1)O5F2 pentagonal bipyramids, and  an edgeedge with one Fe(5)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-65°. The Fe(2)-O(1) bond length is 1.98 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.01 Å. The Fe(2)-O(4) bond length is 2.08 Å. The Fe(2)-O(5) bond length is 2.13 Å. The Fe(2)-F(3) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Li(1)OF5 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid,  a cornercorner with one Fe(5)O4F2 pentagonal pyramid,  a cornercorner with one Fe(2)O5F pentagonal pyramid,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid,  an edgeedge with one Fe(5)O4F2 pentagonal pyramid, and  an edgeedge with one Fe(2)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 43-62°. The Fe(3)-O(2) bond length is 1.99 Å. The Fe(3)-O(3) bond length is 2.05 Å. The Fe(3)-O(5) bond length is 2.07 Å. The Fe(3)-O(6) bond length is 2.02 Å. The Fe(3)-F(1) bond length is 2.04 Å. The Fe(3)-F(2) bond length is 2.07 Å. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one O(6), one O(7), one F(3), and one F(4) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Li(1)OF5 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid,  a cornercorner with one Fe(5)O4F2 pentagonal pyramid,  a cornercorner with one Fe(2)O5F pentagonal pyramid,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid,  an edgeedge with one Fe(5)O4F2 pentagonal pyramid, and  an edgeedge with one Fe(2)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-64°. The Fe(4)-O(3) bond length is 2.01 Å. The Fe(4)-O(4) bond length is 2.09 Å. The Fe(4)-O(6) bond length is 2.04 Å. The Fe(4)-O(7) bond length is 2.01 Å. The Fe(4)-F(3) bond length is 2.07 Å. The Fe(4)-F(4) bond length is 2.05 Å. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one O(7), one F(2), and one F(5) atom to form distorted FeO4F2 pentagonal pyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, corners with two equivalent Li(1)OF5 octahedra,  a cornercorner with one Fe(1)O5F2 pentagonal bipyramid,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(1)O5F2 pentagonal bipyramid, and  an edgeedge with one Fe(2)O5F pentagonal pyramid. The corner-sharing octahedral tilt angles range from 44-57°. The Fe(5)-O(4) bond length is 1.99 Å. The Fe(5)-O(5) bond length is 2.02 Å. The Fe(5)-O(6) bond length is 1.95 Å. The Fe(5)-O(7) bond length is 2.13 Å. The Fe(5)-F(2) bond length is 2.10 Å. The Fe(5)-F(5) bond length is 2.06 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one O(7), and one F(4) atom. The Fe(6)-O(1) bond length is 1.98 Å. The Fe(6)-O(2) bond length is 2.05 Å. The Fe(6)-O(5) bond length is 2.03 Å. The Fe(6)-O(6) bond length is 2.24 Å. The Fe(6)-O(7) bond length is 2.07 Å. The Fe(6)-F(4) bond length is 2.18 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom to form OFe4 trigonal pyramids that share  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  a cornercorner with one O(3)Fe4 trigonal pyramid, corners with two equivalent O(6)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(1)LiFe3 tetrahedra,  an edgeedge with one O(3)Fe4 trigonal pyramid, and  an edgeedge with one O(7)Fe4 trigonal pyramid. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(4)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid, corners with two equivalent O(7)Fe4 trigonal pyramids,  an edgeedge with one O(4)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 trigonal pyramid, and  an edgeedge with one O(6)Fe4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom to form OFe4 tetrahedra that share  a cornercorner with one O(3)Fe4 trigonal pyramid,  a cornercorner with one O(7)Fe4 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent O(6)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(1)LiFe3 tetrahedra,  an edgeedge with one O(3)Fe4 trigonal pyramid, and  an edgeedge with one O(7)Fe4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Fe(2), one Fe(3), one Fe(5), and one Fe(6) atom to form OFe4 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid,  a cornercorner with one O(6)Fe4 trigonal pyramid, corners with two equivalent O(3)Fe4 trigonal pyramids, corners with two equivalent O(7)Fe4 trigonal pyramids,  an edgeedge with one O(4)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 trigonal pyramid, and  an edgeedge with one O(6)Fe4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(5)Fe4 tetrahedra,  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent O(4)Fe4 tetrahedra,  a cornercorner with one O(7)Fe4 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 trigonal pyramid, and  an edgeedge with one O(7)Fe4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(6) atom to form OFe4 trigonal pyramids that share  a cornercorner with one O(4)Fe4 tetrahedra, corners with two equivalent O(5)Fe4 tetrahedra, corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one O(6)Fe4 trigonal pyramid, corners with two equivalent O(3)Fe4 trigonal pyramids,  an edgeedge with one O(4)Fe4 tetrahedra,  an edgeedge with one O(2)Fe4 trigonal pyramid, and  an edgeedge with one O(6)Fe4 trigonal pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), 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(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(5) atom.