Li2CrFe(PO4)2 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)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 61-67°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Cr(1)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 62-64°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-65°. Cr(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-67°. Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Cr(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cr(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cr(1), one Fe(1), and one P(2) atom.
Li2CrFe(PO4)2 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)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 61-67°. Both Li(1)-O(1) bond lengths are 2.05 Å. Both Li(1)-O(2) bond lengths are 2.26 Å. Both Li(1)-O(5) bond lengths are 2.27 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Cr(1)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 62-64°. Both Li(2)-O(1) bond lengths are 2.07 Å. Both Li(2)-O(2) bond lengths are 2.28 Å. Both Li(2)-O(6) bond lengths are 2.22 Å. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-66°. Both Li(3)-O(3) bond lengths are 2.13 Å. Both Li(3)-O(4) bond lengths are 2.07 Å. Both Li(3)-O(8) bond lengths are 2.27 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-65°. Both Li(4)-O(3) bond lengths are 2.13 Å. Both Li(4)-O(4) bond lengths are 2.08 Å. Both Li(4)-O(7) bond lengths are 2.26 Å. Cr(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-67°. The Cr(1)-O(1) bond length is 2.30 Å. The Cr(1)-O(3) bond length is 2.45 Å. The Cr(1)-O(5) bond length is 2.18 Å. The Cr(1)-O(6) bond length is 2.10 Å. The Cr(1)-O(7) bond length is 2.18 Å. The Cr(1)-O(8) bond length is 2.13 Å. Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. The Fe(1)-O(2) bond length is 2.22 Å. The Fe(1)-O(4) bond length is 2.17 Å. The Fe(1)-O(5) bond length is 2.20 Å. The Fe(1)-O(6) bond length is 2.33 Å. The Fe(1)-O(7) bond length is 2.09 Å. The Fe(1)-O(8) bond length is 2.13 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.58 Å. The P(2)-O(8) bond length is 1.59 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Cr(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cr(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cr(1), one Fe(1), and one P(2) atom.