Li3LaNiO4 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with two equivalent Ni(1)O4 trigonal pyramids, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Ni(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Ni(1)O4 trigonal pyramid,  a cornercorner with one Ni(2)O4 trigonal pyramid, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Ni(1)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Ni(2)O4 trigonal pyramid, corners with three equivalent Ni(1)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(5), one O(6), and two equivalent O(7) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid,  a cornercorner with one Ni(1)O4 trigonal pyramid,  a cornercorner with one Ni(2)O4 trigonal pyramid, corners with three equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Ni(2)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(3), one O(5), and two equivalent O(8) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Ni(1)O4 trigonal pyramid, corners with three equivalent Ni(2)O4 trigonal pyramids,  an edgeedge with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with two equivalent Ni(2)O4 trigonal pyramids, corners with three equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Ni(1)O4 trigonal pyramid. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(6), one O(8), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form NiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form distorted NiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with two equivalent Li(6)O4 trigonal pyramids, corners with three equivalent Li(5)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(3), two equivalent La(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one La(1), one La(2), and one Ni(1) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one La(1), one La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(6), two equivalent La(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 3-70°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), two equivalent La(2), and one Ni(1) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-69°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one La(1), one La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 3-70°. In the seventh O site, O(7) is bonded to one Li(6), two equivalent Li(4), two equivalent La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-68°. In the eighth O site, O(8) is bonded to one Li(6), two equivalent Li(5), one La(1), one La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-68°.
Li3LaNiO4 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with two equivalent Ni(1)O4 trigonal pyramids, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Ni(2)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(6) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Ni(1)O4 trigonal pyramid,  a cornercorner with one Ni(2)O4 trigonal pyramid, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Ni(1)O4 trigonal pyramid. The Li(2)-O(4) bond length is 2.04 Å. The Li(2)-O(6) bond length is 1.96 Å. There is one shorter (2.03 Å) and one longer (2.07 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Ni(2)O4 trigonal pyramid, corners with three equivalent Ni(1)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(4) bond length is 1.96 Å. Both Li(3)-O(1) bond lengths are 2.02 Å. In the fourth Li site, Li(4) is bonded to one O(5), one O(6), and two equivalent O(7) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid,  a cornercorner with one Ni(1)O4 trigonal pyramid,  a cornercorner with one Ni(2)O4 trigonal pyramid, corners with three equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Ni(2)O4 trigonal pyramid. The Li(4)-O(5) bond length is 1.95 Å. The Li(4)-O(6) bond length is 2.03 Å. There is one shorter (2.01 Å) and one longer (2.08 Å) Li(4)-O(7) bond length. In the fifth Li site, Li(5) is bonded to one O(3), one O(5), and two equivalent O(8) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Ni(1)O4 trigonal pyramid, corners with three equivalent Ni(2)O4 trigonal pyramids,  an edgeedge with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Li(6)O4 trigonal pyramid. The Li(5)-O(3) bond length is 1.96 Å. The Li(5)-O(5) bond length is 2.02 Å. There is one shorter (1.99 Å) and one longer (2.03 Å) Li(5)-O(8) bond length. In the sixth Li site, Li(6) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with two equivalent Ni(2)O4 trigonal pyramids, corners with three equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Ni(1)O4 trigonal pyramid. The Li(6)-O(4) bond length is 2.03 Å. The Li(6)-O(5) bond length is 2.06 Å. The Li(6)-O(7) bond length is 1.95 Å. The Li(6)-O(8) bond length is 1.99 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms. The La(1)-O(2) bond length is 2.52 Å. The La(1)-O(3) bond length is 2.52 Å. The La(1)-O(6) bond length is 2.58 Å. The La(1)-O(8) bond length is 2.63 Å. There is one shorter (2.53 Å) and one longer (2.73 Å) La(1)-O(1) bond length. There is one shorter (2.49 Å) and one longer (2.61 Å) La(1)-O(4) bond length. In the second La site, La(2) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(6), one O(8), two equivalent O(5), and two equivalent O(7) atoms. The La(2)-O(2) bond length is 2.55 Å. The La(2)-O(3) bond length is 2.54 Å. The La(2)-O(6) bond length is 2.57 Å. The La(2)-O(8) bond length is 2.61 Å. There is one shorter (2.52 Å) and one longer (2.60 Å) La(2)-O(5) bond length. There is one shorter (2.52 Å) and one longer (2.59 Å) La(2)-O(7) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form NiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids, corners with three equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(6)O4 trigonal pyramid. The Ni(1)-O(1) bond length is 1.93 Å. The Ni(1)-O(2) bond length is 1.99 Å. The Ni(1)-O(4) bond length is 2.03 Å. The Ni(1)-O(5) bond length is 1.98 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form distorted NiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with two equivalent Li(6)O4 trigonal pyramids, corners with three equivalent Li(5)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Ni(2)-O(3) bond length is 1.99 Å. The Ni(2)-O(6) bond length is 2.03 Å. The Ni(2)-O(7) bond length is 1.98 Å. The Ni(2)-O(8) bond length is 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(3), two equivalent La(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one La(1), one La(2), and one Ni(1) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), one La(1), one La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(6), two equivalent La(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 3-70°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), two equivalent La(2), and one Ni(1) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-69°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one La(1), one La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 3-70°. In the seventh O site, O(7) is bonded to one Li(6), two equivalent Li(4), two equivalent La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-68°. In the eighth O site, O(8) is bonded to one Li(6), two equivalent Li(5), one La(1), one La(2), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLi3La2Ni octahedra. The corner-sharing octahedral tilt angles range from 1-68°.