Li4Fe3Sb(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 pentagonal pyramid,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-71°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form FeO6 pentagonal pyramids that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-73°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms. In the third Fe site, Fe(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-71°. Sb(1) is bonded in a distorted see-saw-like geometry to one O(12), one O(4), and two equivalent O(2) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 pentagonal pyramids,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 pentagonal pyramid, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O6 pentagonal pyramid, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 49-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Fe(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sb(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Fe(3), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Sb(1), and one P(4) atom.
Li4Fe3Sb(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The Li(1)-O(4) bond length is 2.18 Å. The Li(1)-O(5) bond length is 2.19 Å. The Li(1)-O(6) bond length is 2.16 Å. The Li(1)-O(7) bond length is 2.12 Å. The Li(1)-O(8) bond length is 2.18 Å. The Li(1)-O(9) bond length is 2.25 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 pentagonal pyramid,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-71°. The Li(2)-O(1) bond length is 2.21 Å. The Li(2)-O(10) bond length is 2.26 Å. The Li(2)-O(11) bond length is 2.31 Å. The Li(2)-O(12) bond length is 2.14 Å. The Li(2)-O(2) bond length is 2.20 Å. The Li(2)-O(3) bond length is 2.26 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form FeO6 pentagonal pyramids that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-73°. The Fe(1)-O(3) bond length is 2.23 Å. The Fe(1)-O(7) bond length is 2.11 Å. Both Fe(1)-O(11) bond lengths are 2.30 Å. Both Fe(1)-O(5) bond lengths are 2.15 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms. The Fe(2)-O(10) bond length is 2.52 Å. The Fe(2)-O(6) bond length is 2.16 Å. Both Fe(2)-O(2) bond lengths are 2.33 Å. Both Fe(2)-O(8) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-71°. The Fe(3)-O(1) bond length is 2.13 Å. The Fe(3)-O(9) bond length is 2.17 Å. Both Fe(3)-O(11) bond lengths are 2.16 Å. Both Fe(3)-O(5) bond lengths are 2.30 Å. Sb(1) is bonded in a distorted see-saw-like geometry to one O(12), one O(4), and two equivalent O(2) atoms. The Sb(1)-O(12) bond length is 2.33 Å. The Sb(1)-O(4) bond length is 2.46 Å. Both Sb(1)-O(2) bond lengths are 2.21 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(10) bond length is 1.53 Å. Both P(1)-O(2) bond lengths are 1.57 Å. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 pentagonal pyramids,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.54 Å. Both P(2)-O(5) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 pentagonal pyramid, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The P(3)-O(4) bond length is 1.55 Å. The P(3)-O(7) bond length is 1.56 Å. Both P(3)-O(8) bond lengths are 1.57 Å. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O6 pentagonal pyramid, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 49-57°. The P(4)-O(12) bond length is 1.57 Å. The P(4)-O(3) bond length is 1.54 Å. Both P(4)-O(11) bond lengths are 1.57 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Fe(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sb(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Fe(3), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Sb(1), and one P(4) atom.