NiBPO6 crystallizes in the trigonal P3_121 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one B(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom.
NiBPO6 crystallizes in the trigonal P3_121 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. Both Ni(1)-O(3) bond lengths are 2.13 Å. Both Ni(1)-O(4) bond lengths are 2.12 Å. Both Ni(1)-O(5) bond lengths are 1.97 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Both Ni(2)-O(1) bond lengths are 2.01 Å. Both Ni(2)-O(3) bond lengths are 2.11 Å. Both Ni(2)-O(4) bond lengths are 2.12 Å. B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. The B(1)-O(1) bond length is 1.46 Å. The B(1)-O(2) bond length is 1.48 Å. The B(1)-O(5) bond length is 1.44 Å. The B(1)-O(6) bond length is 1.47 Å. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-60°. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.55 Å. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one B(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom.