Li4Fe2Ni3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), one Ni(2), one O(5), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Ni(2), one O(4), and one O(5) atom. Fe(1) is bonded in a 8-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), one Ni(2), one O(1), one O(2), and one O(4) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Fe(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one O(5) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), one O(2), and one O(4) atom to form distorted edge-sharing OLi2FeO2 trigonal bipyramids. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ni(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one Ni(2), and one O(1) atom.
Li4Fe2Ni3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), one Ni(2), one O(5), and two equivalent O(2) atoms. The Li(1)-Li(1) bond length is 2.08 Å. The Li(1)-Li(2) bond length is 2.19 Å. There is one shorter (1.96 Å) and one longer (2.20 Å) Li(1)-Fe(1) bond length. The Li(1)-Ni(2) bond length is 2.37 Å. The Li(1)-O(5) bond length is 2.72 Å. There is one shorter (2.47 Å) and one longer (2.55 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Ni(2), one O(4), and one O(5) atom. The Li(2)-Fe(1) bond length is 1.91 Å. The Li(2)-Ni(2) bond length is 1.70 Å. The Li(2)-O(4) bond length is 1.93 Å. The Li(2)-O(5) bond length is 2.11 Å. Fe(1) is bonded in a 8-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), one Ni(2), one O(1), one O(2), and one O(4) atom. The Fe(1)-Ni(1) bond length is 2.31 Å. The Fe(1)-Ni(2) bond length is 2.39 Å. The Fe(1)-O(1) bond length is 2.68 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 2.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent O(1) atoms. Both Ni(1)-O(1) bond lengths are 2.26 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Fe(1), one O(3), and one O(5) atom. The Ni(2)-O(3) bond length is 2.19 Å. The Ni(2)-O(5) bond length is 2.12 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one O(5) atom. The O(1)-O(5) bond length is 1.86 Å. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), one O(2), and one O(4) atom to form distorted edge-sharing OLi2FeO2 trigonal bipyramids. The O(2)-O(2) bond length is 1.88 Å. The O(2)-O(4) bond length is 1.67 Å. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ni(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one Ni(2), and one O(1) atom.