NbPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a distorted hexagonal planar geometry to two equivalent P(1), two equivalent O(3), and two equivalent O(5) atoms. P(1) is bonded in a 2-coordinate geometry to one Nb(2), one H(1), one O(2), and one O(5) atom. H(1) is bonded in a 3-coordinate geometry to one Nb(1), one P(1), and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one H(1) and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nb(1) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one O(1) and one O(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Nb(2) and one P(1) atom.
NbPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent O(2) atoms. Both Nb(1)-H(1) bond lengths are 1.88 Å. Both Nb(1)-O(2) bond lengths are 2.62 Å. In the second Nb site, Nb(2) is bonded in a distorted hexagonal planar geometry to two equivalent P(1), two equivalent O(3), and two equivalent O(5) atoms. Both Nb(2)-P(1) bond lengths are 2.25 Å. Both Nb(2)-O(3) bond lengths are 2.72 Å. Both Nb(2)-O(5) bond lengths are 2.82 Å. P(1) is bonded in a 2-coordinate geometry to one Nb(2), one H(1), one O(2), and one O(5) atom. The P(1)-H(1) bond length is 1.36 Å. The P(1)-O(2) bond length is 1.74 Å. The P(1)-O(5) bond length is 1.37 Å. H(1) is bonded in a 3-coordinate geometry to one Nb(1), one P(1), and one O(1) atom. The H(1)-O(1) bond length is 1.62 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one H(1) and one O(4) atom. The O(1)-O(4) bond length is 1.47 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nb(1) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one O(1) and one O(4) atom. The O(4)-O(4) bond length is 1.80 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Nb(2) and one P(1) atom.