Li5Fe3(SbO5)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Sb(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. Sb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form SbO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), two equivalent Fe(2), and one Sb(1) atom to form OLi2Fe3Sb octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(5)Li4FeSb octahedra,  an edgeedge with one O(1)Li2Fe3Sb octahedra, edges with two equivalent O(5)Li4FeSb octahedra, edges with two equivalent O(3)Li4Sb2 octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(2)Li2Fe3Sb octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to two equivalent Li(2), one Fe(1), two equivalent Fe(2), and one Sb(1) atom to form OLi2Fe3Sb octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra, corners with two equivalent O(3)Li4Sb2 octahedra,  an edgeedge with one O(3)Li4Sb2 octahedra, edges with two equivalent O(2)Li2Fe3Sb octahedra, edges with two equivalent O(5)Li4FeSb octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(1)Li2Fe3Sb octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Sb(1) atoms to form OLi4Sb2 octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(2)Li2Fe3Sb octahedra,  an edgeedge with one O(2)Li2Fe3Sb octahedra, edges with two equivalent O(1)Li2Fe3Sb octahedra, edges with two equivalent O(3)Li4Sb2 octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(5)Li4FeSb octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Sb(1) atom to form OLi3Fe2Sb octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(4)Li3Fe2Sb octahedra, edges with three equivalent O(1)Li2Fe3Sb octahedra, edges with three equivalent O(2)Li2Fe3Sb octahedra, edges with three equivalent O(5)Li4FeSb octahedra, and edges with three equivalent O(3)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(2), and one Sb(1) atom to form OLi4FeSb octahedra that share  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(1)Li2Fe3Sb octahedra,  an edgeedge with one O(5)Li4FeSb octahedra, edges with two equivalent O(1)Li2Fe3Sb octahedra, edges with two equivalent O(2)Li2Fe3Sb octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(3)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.
Li5Fe3(SbO5)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The Li(1)-O(1) bond length is 2.28 Å. The Li(1)-O(4) bond length is 2.14 Å. There is one shorter (2.32 Å) and one longer (2.45 Å) Li(1)-O(3) bond length. There is one shorter (2.10 Å) and one longer (2.17 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Sb(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(2)-O(1) bond length is 2.23 Å. The Li(2)-O(3) bond length is 2.31 Å. The Li(2)-O(4) bond length is 2.24 Å. The Li(2)-O(5) bond length is 2.14 Å. There is one shorter (2.24 Å) and one longer (2.32 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(3)-O(3) bond lengths are 2.15 Å. Both Li(3)-O(4) bond lengths are 2.31 Å. Both Li(3)-O(5) bond lengths are 2.25 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Fe(1)-O(1) bond lengths are 2.33 Å. Both Fe(1)-O(2) bond lengths are 2.20 Å. Both Fe(1)-O(4) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Fe(2)-O(4) bond length is 2.20 Å. The Fe(2)-O(5) bond length is 2.17 Å. There is one shorter (2.16 Å) and one longer (2.20 Å) Fe(2)-O(1) bond length. There is one shorter (2.16 Å) and one longer (2.25 Å) Fe(2)-O(2) bond length. Sb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form SbO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Sb(1)-O(1) bond length is 2.08 Å. The Sb(1)-O(2) bond length is 2.09 Å. The Sb(1)-O(4) bond length is 2.10 Å. The Sb(1)-O(5) bond length is 2.05 Å. Both Sb(1)-O(3) bond lengths are 2.10 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), two equivalent Fe(2), and one Sb(1) atom to form OLi2Fe3Sb octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(5)Li4FeSb octahedra,  an edgeedge with one O(1)Li2Fe3Sb octahedra, edges with two equivalent O(5)Li4FeSb octahedra, edges with two equivalent O(3)Li4Sb2 octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(2)Li2Fe3Sb octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to two equivalent Li(2), one Fe(1), two equivalent Fe(2), and one Sb(1) atom to form OLi2Fe3Sb octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra, corners with two equivalent O(3)Li4Sb2 octahedra,  an edgeedge with one O(3)Li4Sb2 octahedra, edges with two equivalent O(2)Li2Fe3Sb octahedra, edges with two equivalent O(5)Li4FeSb octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(1)Li2Fe3Sb octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Sb(1) atoms to form OLi4Sb2 octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(2)Li2Fe3Sb octahedra,  an edgeedge with one O(2)Li2Fe3Sb octahedra, edges with two equivalent O(1)Li2Fe3Sb octahedra, edges with two equivalent O(3)Li4Sb2 octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(5)Li4FeSb octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(2), and one Sb(1) atom to form OLi3Fe2Sb octahedra that share  a cornercorner with one O(1)Li2Fe3Sb octahedra,  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(4)Li3Fe2Sb octahedra, edges with three equivalent O(1)Li2Fe3Sb octahedra, edges with three equivalent O(2)Li2Fe3Sb octahedra, edges with three equivalent O(5)Li4FeSb octahedra, and edges with three equivalent O(3)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(2), and one Sb(1) atom to form OLi4FeSb octahedra that share  a cornercorner with one O(2)Li2Fe3Sb octahedra,  a cornercorner with one O(4)Li3Fe2Sb octahedra,  a cornercorner with one O(5)Li4FeSb octahedra,  a cornercorner with one O(3)Li4Sb2 octahedra, corners with two equivalent O(1)Li2Fe3Sb octahedra,  an edgeedge with one O(5)Li4FeSb octahedra, edges with two equivalent O(1)Li2Fe3Sb octahedra, edges with two equivalent O(2)Li2Fe3Sb octahedra, edges with three equivalent O(4)Li3Fe2Sb octahedra, and edges with four equivalent O(3)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.