LiFe3SiPO8 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-66°. Si(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. P(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(3), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(3), and one Si(1) 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(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom.
LiFe3SiPO8 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. Both Li(1)-O(2) bond lengths are 2.14 Å. Both Li(1)-O(3) bond lengths are 2.22 Å. Both Li(1)-O(5) bond lengths are 2.27 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. The Fe(1)-O(1) bond length is 2.17 Å. The Fe(1)-O(3) bond length is 2.23 Å. Both Fe(1)-O(5) bond lengths are 2.30 Å. Both Fe(1)-O(6) bond lengths are 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-69°. The Fe(2)-O(2) bond length is 2.12 Å. The Fe(2)-O(4) bond length is 2.28 Å. Both Fe(2)-O(5) bond lengths are 2.13 Å. Both Fe(2)-O(6) bond lengths are 2.30 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-66°. Both Fe(3)-O(1) bond lengths are 2.14 Å. Both Fe(3)-O(4) bond lengths are 2.15 Å. Both Fe(3)-O(6) bond lengths are 2.26 Å. Si(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Si(1)-O(1) bond length is 1.67 Å. The Si(1)-O(4) bond length is 1.64 Å. Both Si(1)-O(6) bond lengths are 1.65 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(5) bond lengths are 1.57 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(3), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(3), and one Si(1) 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(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom.