Li3CrO4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Cr(1)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Cr(1)O4 tetrahedra, and  an edgeedge with one Cr(2)O4 tetrahedra. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(5), one O(6), one O(7), and one O(8) atom. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, and  a cornercorner with one Li(4)O5 trigonal bipyramid. 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(4) atom to form CrO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the second Cr site, Cr(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form CrO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(5), one Li(6), and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(6), and one Cr(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi4Cr square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi4Cr trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), and one Cr(2) atom to form a mixture of corner and edge-sharing OLi4Cr trigonal bipyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), one Li(6), and one Cr(2) atom.
Li3CrO4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Cr(1)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.12 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(8) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Li(2)-O(3) bond length is 1.98 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.03 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Li(3)-O(3) bond length is 2.00 Å. The Li(3)-O(4) bond length is 2.00 Å. The Li(3)-O(5) bond length is 2.09 Å. The Li(3)-O(7) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Cr(1)O4 tetrahedra, and  an edgeedge with one Cr(2)O4 tetrahedra. The Li(4)-O(3) bond length is 2.15 Å. The Li(4)-O(4) bond length is 2.05 Å. The Li(4)-O(5) bond length is 2.04 Å. The Li(4)-O(6) bond length is 1.93 Å. The Li(4)-O(7) bond length is 2.35 Å. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(5), one O(6), one O(7), and one O(8) atom. The Li(5)-O(1) bond length is 2.02 Å. The Li(5)-O(5) bond length is 2.04 Å. The Li(5)-O(6) bond length is 1.99 Å. The Li(5)-O(7) bond length is 2.08 Å. The Li(5)-O(8) bond length is 2.54 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The Li(6)-O(1) bond length is 1.94 Å. The Li(6)-O(2) bond length is 1.99 Å. The Li(6)-O(7) bond length is 2.07 Å. The Li(6)-O(8) bond length is 1.95 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(4) atom to form CrO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Cr(1)-O(1) bond length is 1.70 Å. The Cr(1)-O(2) bond length is 1.69 Å. The Cr(1)-O(3) bond length is 1.78 Å. The Cr(1)-O(4) bond length is 1.77 Å. In the second Cr site, Cr(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form CrO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Cr(2)-O(5) bond length is 1.75 Å. The Cr(2)-O(6) bond length is 1.72 Å. The Cr(2)-O(7) bond length is 1.74 Å. The Cr(2)-O(8) bond length is 1.70 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(5), one Li(6), and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(6), and one Cr(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi4Cr square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi4Cr trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), and one Cr(2) atom to form a mixture of corner and edge-sharing OLi4Cr trigonal bipyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), one Li(6), and one Cr(2) atom.