Li2Cr2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(7), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing CrO4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing CrO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(1) atom.
Li2Cr2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(7), and two equivalent O(5) atoms. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(2) bond length is 2.50 Å. The Li(1)-O(7) bond length is 2.39 Å. There is one shorter (2.02 Å) and one longer (2.43 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(2), one O(4), one O(6), and one O(7) atom. The Li(2)-O(2) bond length is 2.08 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(6) bond length is 1.98 Å. The Li(2)-O(7) bond length is 2.37 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing CrO4 tetrahedra. The Cr(1)-O(1) bond length is 1.64 Å. The Cr(1)-O(2) bond length is 1.64 Å. The Cr(1)-O(3) bond length is 1.79 Å. The Cr(1)-O(7) bond length is 1.63 Å. In the second Cr site, Cr(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing CrO4 tetrahedra. The Cr(2)-O(3) bond length is 1.77 Å. The Cr(2)-O(4) bond length is 1.64 Å. The Cr(2)-O(5) bond length is 1.64 Å. The Cr(2)-O(6) bond length is 1.63 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(1) atom.