Li11Fe6F29 crystallizes in the monoclinic C2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to two equivalent F(1) and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(7), two equivalent F(1), and two equivalent F(5) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(4), one F(9), and two equivalent F(8) atoms. In the fourth Li site, Li(4) is bonded in a trigonal non-coplanar geometry to one F(9) and two equivalent F(5) atoms. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one F(6) and four equivalent F(8) atoms. In the sixth Li site, Li(6) is bonded in a linear geometry to two equivalent F(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(11), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Fe site, Fe(2) is bonded to one F(2), one F(6), two equivalent F(3), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Fe site, Fe(3) is bonded to one F(7), one F(9), two equivalent F(10), and two equivalent F(8) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra are not tilted. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Li(6) and one Fe(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(3) and one Fe(1) atom. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(2) atom to form distorted edge-sharing FLi3Fe trigonal pyramids. In the sixth F site, F(6) is bonded in a linear geometry to one Li(5) and one Fe(2) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Li(2) and one Fe(3) atom. In the eighth F site, F(8) is bonded to one Li(3), two equivalent Li(5), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a linear geometry to two equivalent Fe(3) atoms. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent Fe(1) atoms.
Li11Fe6F29 crystallizes in the monoclinic C2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to two equivalent F(1) and two equivalent F(5) atoms. Both Li(1)-F(1) bond lengths are 2.00 Å. Both Li(1)-F(5) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(7), two equivalent F(1), and two equivalent F(5) atoms. The Li(2)-F(7) bond length is 1.99 Å. Both Li(2)-F(1) bond lengths are 2.03 Å. Both Li(2)-F(5) bond lengths are 2.21 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(4), one F(9), and two equivalent F(8) atoms. The Li(3)-F(4) bond length is 1.91 Å. The Li(3)-F(9) bond length is 2.19 Å. Both Li(3)-F(8) bond lengths are 1.96 Å. In the fourth Li site, Li(4) is bonded in a trigonal non-coplanar geometry to one F(9) and two equivalent F(5) atoms. The Li(4)-F(9) bond length is 1.89 Å. Both Li(4)-F(5) bond lengths are 1.96 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one F(6) and four equivalent F(8) atoms. The Li(5)-F(6) bond length is 1.83 Å. There are two shorter (2.02 Å) and two longer (2.17 Å) Li(5)-F(8) bond lengths. In the sixth Li site, Li(6) is bonded in a linear geometry to two equivalent F(2) atoms. Both Li(6)-F(2) bond lengths are 1.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(11), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Fe(1)-F(11) bond length is 2.12 Å. The Fe(1)-F(4) bond length is 1.95 Å. Both Fe(1)-F(1) bond lengths are 1.93 Å. Both Fe(1)-F(3) bond lengths are 1.95 Å. In the second Fe site, Fe(2) is bonded to one F(2), one F(6), two equivalent F(3), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Fe(2)-F(2) bond length is 1.90 Å. The Fe(2)-F(6) bond length is 1.88 Å. Both Fe(2)-F(3) bond lengths are 2.00 Å. Both Fe(2)-F(5) bond lengths are 1.97 Å. In the third Fe site, Fe(3) is bonded to one F(7), one F(9), two equivalent F(10), and two equivalent F(8) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra are not tilted. The Fe(3)-F(7) bond length is 1.88 Å. The Fe(3)-F(9) bond length is 2.01 Å. Both Fe(3)-F(10) bond lengths are 2.01 Å. Both Fe(3)-F(8) bond lengths are 1.96 Å. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Li(6) and one Fe(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(3) and one Fe(1) atom. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(2) atom to form distorted edge-sharing FLi3Fe trigonal pyramids. In the sixth F site, F(6) is bonded in a linear geometry to one Li(5) and one Fe(2) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Li(2) and one Fe(3) atom. In the eighth F site, F(8) is bonded to one Li(3), two equivalent Li(5), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a linear geometry to two equivalent Fe(3) atoms. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent Fe(1) atoms.