NbMn3Ni2(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Mn(2)O6 octahedra, and  a faceface with one Mn(3)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1) atom.
NbMn3Ni2(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. All Nb(1)-O(3) bond lengths are 1.95 Å. All Nb(1)-O(6) bond lengths are 2.06 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. All Mn(1)-O(2) bond lengths are 2.08 Å. All Mn(1)-O(5) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. All Mn(2)-O(1) bond lengths are 1.99 Å. All Mn(2)-O(4) bond lengths are 2.12 Å. In the third Mn site, Mn(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. All Mn(3)-O(7) bond lengths are 2.07 Å. All Mn(3)-O(8) bond lengths are 1.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. All Ni(1)-O(2) bond lengths are 2.11 Å. All Ni(1)-O(6) bond lengths are 2.27 Å. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Mn(2)O6 octahedra, and  a faceface with one Mn(3)O6 octahedra. All Ni(2)-O(4) bond lengths are 2.16 Å. All Ni(2)-O(7) bond lengths are 2.15 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.61 Å. The P(2)-O(7) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1) atom.