Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four 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 Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four 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 Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third Li site, Li(3) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth Li site, Li(4) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Co site, Co(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ni site, Ni(2) is bonded to one O(5), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(4), one Co(2), and two equivalent Ni(1) atoms to form distorted OLi3CoNi2 octahedra that share corners with two equivalent O(3)Li3CoNi2 octahedra, corners with four equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(4)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Co(1), and two equivalent Ni(2) atoms to form OLi3CoNi2 octahedra that share corners with two equivalent O(4)Li3CoNi2 octahedra, corners with four equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Ni(2) atoms to form distorted OLi3CoNi2 octahedra that share corners with two equivalent O(1)Li3CoNi2 octahedra, corners with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(2)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(4), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with two equivalent O(2)Li3CoNi2 octahedra, corners with four equivalent O(4)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(1)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(1), two equivalent Co(2), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(8)Li3Co2Ni octahedra, corners with four equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(7)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(7)Li3Co2Ni octahedra, corners with four equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(8)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(1), two equivalent Co(2), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(6)Li3Co2Ni octahedra, corners with four equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(5)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(2), two equivalent Co(1), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(5)Li3Co2Ni octahedra, corners with four equivalent O(8)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(6)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four 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 Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Li(1)-O(2) bond length is 2.31 Å. The Li(1)-O(4) bond length is 2.35 Å. Both Li(1)-O(5) bond lengths are 2.04 Å. Both Li(1)-O(7) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four 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 Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Li(2)-O(1) bond length is 2.37 Å. The Li(2)-O(3) bond length is 2.37 Å. Both Li(2)-O(6) bond lengths are 2.05 Å. Both Li(2)-O(8) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Li(3)-O(6) bond length is 2.19 Å. The Li(3)-O(7) bond length is 2.22 Å. Both Li(3)-O(2) bond lengths are 2.06 Å. Both Li(3)-O(3) bond lengths are 2.06 Å. In the fourth Li site, Li(4) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four 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 Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Li(4)-O(5) bond length is 2.16 Å. The Li(4)-O(8) bond length is 2.18 Å. Both Li(4)-O(1) bond lengths are 2.07 Å. Both Li(4)-O(4) bond lengths are 2.06 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Co(1)-O(2) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.85 Å. Both Co(1)-O(6) bond lengths are 2.05 Å. Both Co(1)-O(8) bond lengths are 2.04 Å. In the second Co site, Co(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Co(2)-O(1) bond length is 1.82 Å. The Co(2)-O(3) bond length is 1.82 Å. Both Co(2)-O(5) bond lengths are 2.05 Å. Both Co(2)-O(7) bond lengths are 2.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Ni(1)-O(6) bond length is 1.98 Å. The Ni(1)-O(7) bond length is 1.99 Å. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(4) bond lengths are 2.06 Å. In the second Ni site, Ni(2) is bonded to one O(5), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Ni(2)-O(5) bond length is 2.03 Å. The Ni(2)-O(8) bond length is 2.02 Å. Both Ni(2)-O(2) bond lengths are 2.05 Å. Both Ni(2)-O(3) bond lengths are 2.07 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(4), one Co(2), and two equivalent Ni(1) atoms to form distorted OLi3CoNi2 octahedra that share corners with two equivalent O(3)Li3CoNi2 octahedra, corners with four equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(4)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Co(1), and two equivalent Ni(2) atoms to form OLi3CoNi2 octahedra that share corners with two equivalent O(4)Li3CoNi2 octahedra, corners with four equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(3)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), one Co(2), and two equivalent Ni(2) atoms to form distorted OLi3CoNi2 octahedra that share corners with two equivalent O(1)Li3CoNi2 octahedra, corners with four equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(2)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(4), one Co(1), and two equivalent Ni(1) atoms to form OLi3CoNi2 octahedra that share corners with two equivalent O(2)Li3CoNi2 octahedra, corners with four equivalent O(4)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(8)Li3Co2Ni octahedra, and edges with four equivalent O(1)Li3CoNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(1), two equivalent Co(2), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(8)Li3Co2Ni octahedra, corners with four equivalent O(5)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(7)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(7)Li3Co2Ni octahedra, corners with four equivalent O(6)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(8)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(1), two equivalent Co(2), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(6)Li3Co2Ni octahedra, corners with four equivalent O(7)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(5)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(2), two equivalent Co(1), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with two equivalent O(5)Li3Co2Ni octahedra, corners with four equivalent O(8)Li3Co2Ni octahedra, edges with two equivalent O(1)Li3CoNi2 octahedra, edges with two equivalent O(2)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3CoNi2 octahedra, edges with two equivalent O(4)Li3CoNi2 octahedra, and edges with four equivalent O(6)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-4°.