Li4Ni3Sn(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Sn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-68°. In the second Ni site, Ni(2) is bonded to one O(3), one O(8), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the third Ni site, Ni(3) is bonded to one O(2), one O(5), two equivalent O(10), and two equivalent O(12) atoms to form distorted NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Sn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-64°. Sn(1) is bonded to one O(1), one O(6), two equivalent O(10), and two equivalent O(12) atoms to form distorted SnO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-65°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(7), and two equivalent O(9) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the second P site, P(2) is bonded to one O(4), one O(6), and two equivalent O(10) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Sn(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-66°. In the third P site, P(3) is bonded to one O(3), one O(5), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the fourth P site, P(4) is bonded to one O(2), one O(8), and two equivalent O(12) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Sn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Li(2), one Ni(3), and one P(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Sn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Ni(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(3), one Sn(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(2), one Ni(3), one Sn(1), and one P(4) atom to form a mixture of distorted edge and corner-sharing OLiNiSnP tetrahedra.
Li4Ni3Sn(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Sn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(1)-O(10) bond length is 2.19 Å. The Li(1)-O(11) bond length is 2.13 Å. The Li(1)-O(3) bond length is 2.18 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.17 Å. The Li(1)-O(6) bond length is 2.13 Å. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(12) bond length is 2.12 Å. The Li(2)-O(2) bond length is 2.55 Å. The Li(2)-O(7) bond length is 2.18 Å. The Li(2)-O(8) bond length is 2.13 Å. The Li(2)-O(9) bond length is 2.21 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-68°. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(7) bond length is 2.14 Å. Both Ni(1)-O(11) bond lengths are 2.11 Å. Both Ni(1)-O(9) bond lengths are 2.19 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(8), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-66°. The Ni(2)-O(3) bond length is 2.14 Å. The Ni(2)-O(8) bond length is 2.15 Å. Both Ni(2)-O(11) bond lengths are 2.17 Å. Both Ni(2)-O(9) bond lengths are 2.10 Å. In the third Ni site, Ni(3) is bonded to one O(2), one O(5), two equivalent O(10), and two equivalent O(12) atoms to form distorted NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Sn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Ni(3)-O(2) bond length is 2.35 Å. The Ni(3)-O(5) bond length is 2.17 Å. Both Ni(3)-O(10) bond lengths are 2.08 Å. Both Ni(3)-O(12) bond lengths are 2.17 Å. Sn(1) is bonded to one O(1), one O(6), two equivalent O(10), and two equivalent O(12) atoms to form distorted SnO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-65°. The Sn(1)-O(1) bond length is 2.36 Å. The Sn(1)-O(6) bond length is 2.54 Å. Both Sn(1)-O(10) bond lengths are 2.51 Å. Both Sn(1)-O(12) bond lengths are 2.37 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(7), and two equivalent O(9) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.54 Å. Both P(1)-O(9) bond lengths are 1.57 Å. In the second P site, P(2) is bonded to one O(4), one O(6), and two equivalent O(10) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Sn(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-66°. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.53 Å. Both P(2)-O(10) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(3), one O(5), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.56 Å. Both P(3)-O(11) bond lengths are 1.58 Å. In the fourth P site, P(4) is bonded to one O(2), one O(8), and two equivalent O(12) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. The P(4)-O(2) bond length is 1.53 Å. The P(4)-O(8) bond length is 1.56 Å. Both P(4)-O(12) bond lengths are 1.58 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Sn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Li(2), one Ni(3), and one P(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Sn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Ni(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(3), one Sn(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(2), one Ni(3), one Sn(1), and one P(4) atom to form a mixture of distorted edge and corner-sharing OLiNiSnP tetrahedra.