Li3Cr3CoO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one O(1), one O(6), and two equivalent O(2) atoms. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. In the third Cr site, Cr(3) is bonded in a 2-coordinate geometry to one O(5) and two equivalent O(8) atoms. Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Co(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Cr(1), and one Co(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(3) and one Co(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Li(4) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Cr(2), one Cr(3), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Cr(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(4) and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(4), one Cr(2), and two equivalent Cr(3) atoms.
Li3Cr3CoO8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. Both Li(1)-O(1) bond lengths are 2.33 Å. Both Li(1)-O(2) bond lengths are 1.92 Å. Both Li(1)-O(6) bond lengths are 2.39 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), and one O(5) atom. The Li(2)-O(1) bond length is 1.94 Å. The Li(2)-O(2) bond length is 2.35 Å. The Li(2)-O(5) bond length is 1.91 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Both Li(3)-O(2) bond lengths are 2.40 Å. Both Li(3)-O(3) bond lengths are 2.42 Å. Both Li(3)-O(6) bond lengths are 1.95 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(4), and two equivalent O(8) atoms. The Li(4)-O(5) bond length is 2.43 Å. The Li(4)-O(7) bond length is 2.45 Å. There is one shorter (1.92 Å) and one longer (2.41 Å) Li(4)-O(4) bond length. There is one shorter (1.92 Å) and one longer (2.31 Å) Li(4)-O(8) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one O(1), one O(6), and two equivalent O(2) atoms. The Cr(1)-O(1) bond length is 1.79 Å. The Cr(1)-O(6) bond length is 1.71 Å. There is one shorter (2.29 Å) and one longer (2.30 Å) Cr(1)-O(2) bond length. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. The Cr(2)-O(1) bond length is 2.35 Å. The Cr(2)-O(4) bond length is 1.74 Å. The Cr(2)-O(5) bond length is 2.21 Å. The Cr(2)-O(7) bond length is 1.69 Å. The Cr(2)-O(8) bond length is 2.35 Å. In the third Cr site, Cr(3) is bonded in a 2-coordinate geometry to one O(5) and two equivalent O(8) atoms. The Cr(3)-O(5) bond length is 1.76 Å. There is one shorter (1.73 Å) and one longer (2.25 Å) Cr(3)-O(8) bond length. Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms. The Co(1)-O(1) bond length is 2.17 Å. The Co(1)-O(2) bond length is 1.72 Å. The Co(1)-O(3) bond length is 1.66 Å. The Co(1)-O(5) bond length is 2.29 Å. There is one shorter (2.16 Å) and one longer (2.30 Å) Co(1)-O(6) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Co(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Cr(1), and one Co(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(3) and one Co(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Li(4) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Cr(2), one Cr(3), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Cr(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(4) and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(4), one Cr(2), and two equivalent Cr(3) atoms.