Li2Fe3BiO8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Bi(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Bi(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom.
Li2Fe3BiO8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(4) bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Bi(1)O6 octahedra. The Fe(1)-O(3) bond length is 2.09 Å. The Fe(1)-O(4) bond length is 2.08 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Fe(1)-O(1) bond length. Both Fe(1)-O(2) bond lengths are 2.09 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.03 Å. Both Fe(2)-O(3) bond lengths are 2.09 Å. Both Fe(2)-O(4) bond lengths are 2.09 Å. Bi(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Bi(1)-O(2) bond lengths are 2.14 Å. Both Bi(1)-O(3) bond lengths are 2.15 Å. Both Bi(1)-O(4) bond lengths are 2.15 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom.