Li2FeCSO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the second Li site, Li(2) is bonded to one O(13), one O(2), one O(3), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(3), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 41-59°. In the second S site, S(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 41-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one C(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(2) and one S(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(1) and one S(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one S(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one S(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(2) atom.
Li2FeCSO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(14) bond length is 2.16 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(5) bond length is 2.14 Å. In the second Li site, Li(2) is bonded to one O(13), one O(2), one O(3), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. The Li(2)-O(13) bond length is 2.15 Å. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(6) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 62°. The Li(3)-O(11) bond length is 2.16 Å. The Li(3)-O(2) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.04 Å. The Li(3)-O(5) bond length is 2.14 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(3), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. The Li(4)-O(1) bond length is 2.01 Å. The Li(4)-O(12) bond length is 2.15 Å. The Li(4)-O(3) bond length is 2.04 Å. The Li(4)-O(6) bond length is 2.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Fe(1)-O(10) bond length is 2.13 Å. The Fe(1)-O(11) bond length is 2.09 Å. The Fe(1)-O(14) bond length is 2.09 Å. The Fe(1)-O(4) bond length is 2.25 Å. The Fe(1)-O(6) bond length is 2.19 Å. The Fe(1)-O(7) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Fe(2)-O(12) bond length is 2.09 Å. The Fe(2)-O(13) bond length is 2.09 Å. The Fe(2)-O(3) bond length is 2.25 Å. The Fe(2)-O(5) bond length is 2.19 Å. The Fe(2)-O(8) bond length is 2.17 Å. The Fe(2)-O(9) bond length is 2.12 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(5) bond length is 1.32 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.31 Å. The C(2)-O(6) bond length is 1.32 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 41-59°. The S(1)-O(11) bond length is 1.49 Å. The S(1)-O(13) bond length is 1.49 Å. The S(1)-O(7) bond length is 1.47 Å. The S(1)-O(9) bond length is 1.49 Å. In the second S site, S(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 41-59°. The S(2)-O(10) bond length is 1.49 Å. The S(2)-O(12) bond length is 1.49 Å. The S(2)-O(14) bond length is 1.49 Å. The S(2)-O(8) bond length is 1.48 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one C(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(2) and one S(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(1) and one S(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one S(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one S(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(2) atom.