NiPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two 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 corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. 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 corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom.
NiPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ni(1)-O(2) bond length is 1.86 Å. The Ni(1)-O(4) bond length is 1.84 Å. The Ni(1)-O(5) bond length is 1.85 Å. The Ni(1)-O(7) bond length is 1.86 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ni(2)-O(1) bond length is 1.86 Å. The Ni(2)-O(3) bond length is 1.85 Å. The Ni(2)-O(6) bond length is 1.85 Å. The Ni(2)-O(8) bond length is 1.84 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 corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.56 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 corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.54 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom.