Li2Fe2(CO3)3 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(13), one O(17), one O(2), one O(3), and one O(7) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(4)O6 pentagonal pyramid,  a cornercorner with one Li(4)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(4)O6 pentagonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(14), one O(18), one O(4), and one O(8) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(16), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 pentagonal pyramid,  a cornercorner with one Li(2)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(15), one O(2), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(4)O6 pentagonal pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(18), and one O(8) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(4)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(13), one O(16), one O(18), one O(3), and one O(6) atom to form distorted FeO7 pentagonal bipyramids that share  an edgeedge with one Fe(1)O6 pentagonal pyramid,  an edgeedge with one Fe(4)O6 pentagonal pyramid,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(4)O5 square pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(14), one O(15), one O(17), one O(2), one O(4), and one O(5) atom to form distorted FeO7 pentagonal bipyramids that share  an edgeedge with one Fe(1)O6 pentagonal pyramid,  an edgeedge with one Fe(4)O6 pentagonal pyramid,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(4)O5 square pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(15), one O(17), one O(7), and one O(9) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(7), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(2), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(16), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(15), and one O(4) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(13), one O(18), and one O(5) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(6) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(4), one Fe(3), and one C(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(4), and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(1), and one C(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Fe(2), one Fe(4), and one C(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one C(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(3), and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(3), one Fe(4), and one C(4) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one C(3) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one C(6) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one C(5) atom.
Li2Fe2(CO3)3 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(13), one O(17), one O(2), one O(3), and one O(7) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(4)O6 pentagonal pyramid,  a cornercorner with one Li(4)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(4)O6 pentagonal pyramid. The Li(1)-O(13) bond length is 2.01 Å. The Li(1)-O(17) bond length is 2.17 Å. The Li(1)-O(2) bond length is 2.27 Å. The Li(1)-O(3) bond length is 2.22 Å. The Li(1)-O(7) bond length is 1.95 Å. In the second Li site, Li(2) is bonded to one O(1), one O(14), one O(18), one O(4), and one O(8) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The Li(2)-O(1) bond length is 2.26 Å. The Li(2)-O(14) bond length is 2.01 Å. The Li(2)-O(18) bond length is 2.25 Å. The Li(2)-O(4) bond length is 2.17 Å. The Li(2)-O(8) bond length is 1.93 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(16), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 pentagonal pyramid,  a cornercorner with one Li(2)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The Li(3)-O(1) bond length is 2.28 Å. The Li(3)-O(12) bond length is 2.01 Å. The Li(3)-O(16) bond length is 2.20 Å. The Li(3)-O(5) bond length is 2.17 Å. The Li(3)-O(9) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(15), one O(2), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid, and  an edgeedge with one Fe(4)O6 pentagonal pyramid. The Li(4)-O(10) bond length is 1.94 Å. The Li(4)-O(11) bond length is 2.01 Å. The Li(4)-O(15) bond length is 2.19 Å. The Li(4)-O(2) bond length is 2.27 Å. The Li(4)-O(6) bond length is 2.19 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(18), and one O(8) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(4)O5 square pyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(1)-O(10) bond length is 2.14 Å. The Fe(1)-O(12) bond length is 2.19 Å. The Fe(1)-O(14) bond length is 2.18 Å. The Fe(1)-O(16) bond length is 2.16 Å. The Fe(1)-O(18) bond length is 2.16 Å. The Fe(1)-O(8) bond length is 2.14 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(13), one O(16), one O(18), one O(3), and one O(6) atom to form distorted FeO7 pentagonal bipyramids that share  an edgeedge with one Fe(1)O6 pentagonal pyramid,  an edgeedge with one Fe(4)O6 pentagonal pyramid,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(4)O5 square pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.16 Å. The Fe(2)-O(11) bond length is 2.30 Å. The Fe(2)-O(13) bond length is 2.29 Å. The Fe(2)-O(16) bond length is 2.25 Å. The Fe(2)-O(18) bond length is 2.26 Å. The Fe(2)-O(3) bond length is 2.23 Å. The Fe(2)-O(6) bond length is 2.23 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(14), one O(15), one O(17), one O(2), one O(4), and one O(5) atom to form distorted FeO7 pentagonal bipyramids that share  an edgeedge with one Fe(1)O6 pentagonal pyramid,  an edgeedge with one Fe(4)O6 pentagonal pyramid,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(4)O5 square pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 2.30 Å. The Fe(3)-O(14) bond length is 2.30 Å. The Fe(3)-O(15) bond length is 2.24 Å. The Fe(3)-O(17) bond length is 2.24 Å. The Fe(3)-O(2) bond length is 2.17 Å. The Fe(3)-O(4) bond length is 2.24 Å. The Fe(3)-O(5) bond length is 2.23 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(15), one O(17), one O(7), and one O(9) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Fe(2)O7 pentagonal bipyramid,  an edgeedge with one Fe(3)O7 pentagonal bipyramid,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The Fe(4)-O(11) bond length is 2.16 Å. The Fe(4)-O(13) bond length is 2.17 Å. The Fe(4)-O(15) bond length is 2.22 Å. The Fe(4)-O(17) bond length is 2.20 Å. The Fe(4)-O(7) bond length is 2.12 Å. The Fe(4)-O(9) bond length is 2.12 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(7), and one O(9) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(7) bond length is 1.30 Å. The C(1)-O(9) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(2), and one O(8) atom. The C(2)-O(10) bond length is 1.29 Å. The C(2)-O(2) bond length is 1.31 Å. The C(2)-O(8) bond length is 1.29 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(16), and one O(3) atom. The C(3)-O(11) bond length is 1.31 Å. The C(3)-O(16) bond length is 1.32 Å. The C(3)-O(3) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(15), and one O(4) atom. The C(4)-O(12) bond length is 1.32 Å. The C(4)-O(15) bond length is 1.32 Å. The C(4)-O(4) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(13), one O(18), and one O(5) atom. The C(5)-O(13) bond length is 1.32 Å. The C(5)-O(18) bond length is 1.32 Å. The C(5)-O(5) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(6) atom. The C(6)-O(14) bond length is 1.31 Å. The C(6)-O(17) bond length is 1.32 Å. The C(6)-O(6) bond length is 1.27 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(4), one Fe(3), and one C(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(4), and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(1), and one C(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Fe(2), one Fe(4), and one C(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one C(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(3), and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(3), one Fe(4), and one C(4) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one C(3) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one C(6) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one C(5) atom.