Li5Cr3FeO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted linear geometry to two equivalent Li(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeLi2O6 hexagonal bipyramids that share edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Cr(2), one Cr(3), and one Fe(1) atom to form distorted corner-sharing OLi2Cr2Fe square pyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Cr(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Cr(3), and one Fe(1) atom.
Li5Cr3FeO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), one O(2), one O(3), and one O(4) atom. The Li(1)-Cr(1) bond length is 1.15 Å. The Li(1)-Fe(1) bond length is 2.37 Å. The Li(1)-O(2) bond length is 1.88 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 1.55 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Li(2)-O(1) bond lengths are 2.41 Å. Both Li(2)-O(2) bond lengths are 2.11 Å. Both Li(2)-O(4) bond lengths are 2.24 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. Both Li(3)-O(1) bond lengths are 2.02 Å. Both Li(3)-O(2) bond lengths are 2.34 Å. Both Li(3)-O(3) bond lengths are 2.21 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. Both Li(4)-O(2) bond lengths are 2.09 Å. Both Li(4)-O(3) bond lengths are 2.26 Å. Both Li(4)-O(4) bond lengths are 1.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted linear geometry to two equivalent Li(1), two equivalent O(2), and two equivalent O(3) atoms. Both Cr(1)-O(2) bond lengths are 2.18 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. Both Cr(2)-O(1) bond lengths are 2.28 Å. Both Cr(2)-O(2) bond lengths are 1.93 Å. Both Cr(2)-O(3) bond lengths are 2.05 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Fe(1)Li2O6 hexagonal bipyramids, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both Cr(3)-O(1) bond lengths are 1.87 Å. Both Cr(3)-O(2) bond lengths are 2.18 Å. Both Cr(3)-O(4) bond lengths are 2.07 Å. Fe(1) is bonded to two equivalent Li(1), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeLi2O6 hexagonal bipyramids that share edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.21 Å. Both Fe(1)-O(3) bond lengths are 2.08 Å. Both Fe(1)-O(4) bond lengths are 2.43 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Cr(2), one Cr(3), and one Fe(1) atom to form distorted corner-sharing OLi2Cr2Fe square pyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Cr(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Cr(3), and one Fe(1) atom.