Li2CrCoO4 is Caswellsilverite-derived structured and 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(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. In the fourth Li site, Li(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. 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), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form distorted OLi3CrCo2 octahedra that share corners with six equivalent O(7)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, and edges with two equivalent O(5)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form distorted OLi3CrCo2 octahedra that share corners with six equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form distorted OLi3CrCo2 octahedra that share corners with six equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, and edges with two equivalent O(5)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.
Li2CrCoO4 is Caswellsilverite-derived structured and 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(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(6) bond length is 2.13 Å. The Li(1)-O(7) bond length is 2.01 Å. The Li(1)-O(8) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. The Li(2)-O(1) bond length is 1.85 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(5) bond length is 2.04 Å. The Li(2)-O(6) bond length is 2.12 Å. The Li(2)-O(8) bond length is 2.02 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-O(2) bond length is 2.02 Å. The Li(3)-O(4) bond length is 2.38 Å. The Li(3)-O(5) bond length is 2.40 Å. The Li(3)-O(7) bond length is 2.03 Å. The Li(3)-O(8) bond length is 2.13 Å. In the fourth Li site, Li(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. The Li(4)-O(2) bond length is 2.32 Å. The Li(4)-O(3) bond length is 2.11 Å. The Li(4)-O(4) bond length is 1.96 Å. The Li(4)-O(5) bond length is 1.95 Å. The Li(4)-O(6) bond length is 2.13 Å. The Li(4)-O(7) bond length is 2.28 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), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Cr(1)-O(1) bond length is 2.20 Å. The Cr(1)-O(2) bond length is 2.10 Å. The Cr(1)-O(3) bond length is 2.03 Å. The Cr(1)-O(6) bond length is 2.03 Å. The Cr(1)-O(7) bond length is 2.10 Å. The Cr(1)-O(8) bond length is 2.20 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. The Cr(2)-O(1) bond length is 2.19 Å. The Cr(2)-O(3) bond length is 2.04 Å. The Cr(2)-O(4) bond length is 2.11 Å. The Cr(2)-O(5) bond length is 2.11 Å. The Cr(2)-O(6) bond length is 2.04 Å. The Cr(2)-O(8) bond length is 2.19 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. The Co(1)-O(2) bond length is 1.81 Å. The Co(1)-O(3) bond length is 1.96 Å. The Co(1)-O(4) bond length is 2.22 Å. The Co(1)-O(5) bond length is 2.22 Å. The Co(1)-O(6) bond length is 1.96 Å. The Co(1)-O(7) bond length is 1.81 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. The Co(2)-O(1) bond length is 1.97 Å. The Co(2)-O(2) bond length is 2.13 Å. The Co(2)-O(4) bond length is 1.73 Å. The Co(2)-O(5) bond length is 1.73 Å. The Co(2)-O(7) bond length is 2.12 Å. The Co(2)-O(8) bond length is 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form distorted OLi3CrCo2 octahedra that share corners with six equivalent O(7)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, and edges with two equivalent O(5)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form distorted OLi3CrCo2 octahedra that share corners with six equivalent O(5)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), one Co(1), and one Co(2) atom to form distorted OLi3CrCo2 octahedra that share corners with six equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Cr(1), one Co(1), and one Co(2) atom to form OLi3CrCo2 octahedra that share corners with six equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(8)Li3Cr2Co octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, and edges with two equivalent O(5)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(2) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr2Co octahedra, edges with two equivalent O(6)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(5)Li3CrCo2 octahedra, and edges with two equivalent O(7)Li3CrCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.