Li2Fe2(CO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the third Fe site, Fe(2) is bonded in a 8-coordinate geometry to two O(1,1); two equivalent O(3); and four O(6,6) atoms. In the fourth Fe site, Fe(3) is bonded in a 8-coordinate geometry to two O(1,1); two equivalent O(2); and four O(5,5) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. In the third C site, C(2) is bonded in a trigonal planar geometry to one O(2) and two O(5,5) atoms. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one O(3) and two O(6,6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(2), one Fe(3), and one C(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(2), one Fe(3), and one C(1) atom. In the third O site, O(2) is bonded in a distorted linear geometry to one Fe(3) and one C(2) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one C(3) atom. In the fifth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the seventh O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom. In the eighth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2C trigonal pyramids. In the ninth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2C trigonal pyramids. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom.
Li2Fe2(CO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.19 Å. The Li(1)-O(4) bond length is 1.93 Å. The Li(1)-O(5) bond length is 2.06 Å. The Li(1)-O(6) bond length is 2.07 Å. In the second Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.19 Å. The Li(1)-O(4) bond length is 1.93 Å. The Li(1)-O(5) bond length is 2.05 Å. The Li(1)-O(6) bond length is 2.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Fe(1)-O(4) bond lengths are 2.12 Å. Both Fe(1)-O(5) bond lengths are 2.21 Å. Both Fe(1)-O(6) bond lengths are 2.16 Å. In the second Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Fe(1)-O(4) bond lengths are 2.12 Å. Both Fe(1)-O(5) bond lengths are 2.21 Å. Both Fe(1)-O(6) bond lengths are 2.16 Å. In the third Fe site, Fe(2) is bonded in a 8-coordinate geometry to two O(1,1); two equivalent O(3); and four O(6,6) atoms. There is one shorter (2.65 Å) and one longer (2.67 Å) Fe(2)-O(1,1) bond length. Both Fe(2)-O(3) bond lengths are 2.14 Å. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe(2)-O(6,6) bond lengths. In the fourth Fe site, Fe(3) is bonded in a 8-coordinate geometry to two O(1,1); two equivalent O(2); and four O(5,5) atoms. There is one shorter (2.71 Å) and one longer (2.72 Å) Fe(3)-O(1,1) bond length. Both Fe(3)-O(2) bond lengths are 2.15 Å. All Fe(3)-O(5,5) bond lengths are 2.25 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. The C(1)-O(1) bond length is 1.30 Å. Both C(1)-O(4) bond lengths are 1.30 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. The C(1)-O(1) bond length is 1.30 Å. Both C(1)-O(4) bond lengths are 1.30 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one O(2) and two O(5,5) atoms. The C(2)-O(2) bond length is 1.26 Å. Both C(2)-O(5,5) bond lengths are 1.32 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one O(3) and two O(6,6) atoms. The C(3)-O(3) bond length is 1.26 Å. Both C(3)-O(6,6) bond lengths are 1.32 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(2), one Fe(3), and one C(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(2), one Fe(3), and one C(1) atom. In the third O site, O(2) is bonded in a distorted linear geometry to one Fe(3) and one C(2) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one C(3) atom. In the fifth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the seventh O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom. In the eighth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2C trigonal pyramids. In the ninth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2C trigonal pyramids. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom.