Li4Fe3CoO8 is Stannite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. Co(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(2), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(2), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra.
Li4Fe3CoO8 is Stannite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(7) bond length is 2.01 Å. The Li(1)-O(8) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.00 Å. The Li(3)-O(6) bond length is 2.04 Å. The Li(3)-O(8) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The Li(4)-O(1) bond length is 2.03 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(5) bond length is 2.02 Å. The Li(4)-O(7) bond length is 2.02 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.91 Å. The Fe(1)-O(7) bond length is 1.91 Å. The Fe(1)-O(8) bond length is 1.91 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Co(1)O4 tetrahedra. The Fe(2)-O(2) bond length is 1.91 Å. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 1.91 Å. The Fe(2)-O(6) bond length is 1.92 Å. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Fe(3)-O(3) bond length is 1.91 Å. The Fe(3)-O(4) bond length is 1.91 Å. The Fe(3)-O(5) bond length is 1.92 Å. The Fe(3)-O(7) bond length is 1.91 Å. Co(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form CoO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(2) bond length is 1.88 Å. The Co(1)-O(6) bond length is 1.87 Å. The Co(1)-O(8) bond length is 1.90 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(2), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, corners with two equivalent O(6)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(2), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(8)Li2FeCo tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Co(1) atom to form OLi2FeCo tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeCo tetrahedra, corners with two equivalent O(2)Li2FeCo tetrahedra, and corners with two equivalent O(6)Li2FeCo tetrahedra.