Li7MnNi3(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(7), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(8), and two equivalent O(6) atoms. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(2) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the eighth O site, O(6) is bonded to two equivalent Li(3), one Mn(1), and one P(2) atom to form distorted edge-sharing OLi2MnP trigonal pyramids.
Li7MnNi3(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(7), and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(7) bond length is 2.07 Å. There is one shorter (2.21 Å) and one longer (2.34 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. All Li(2)-O(2) bond lengths are 2.11 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(8), and two equivalent O(6) atoms. The Li(3)-O(4) bond length is 2.04 Å. The Li(3)-O(8) bond length is 2.11 Å. There is one shorter (2.08 Å) and one longer (2.22 Å) Li(3)-O(6) bond length. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Mn(1)-O(3) bond lengths are 1.89 Å. All Mn(1)-O(6) bond lengths are 1.97 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ni(1)-O(2) bond lengths are 2.11 Å. All Ni(1)-O(7) bond lengths are 2.02 Å. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ni(2)-O(1) bond lengths are 2.09 Å. All Ni(2)-O(5) bond lengths are 2.00 Å. In the third Ni site, Ni(3) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ni(3)-O(4) bond lengths are 2.03 Å. All Ni(3)-O(8) bond lengths are 2.08 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.60 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(2) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the eighth O site, O(6) is bonded to two equivalent Li(3), one Mn(1), and one P(2) atom to form distorted edge-sharing OLi2MnP trigonal pyramids.