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NbP2 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four NbP2 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a distorted square co-planar geometry to four equivalent P+2.50- atoms. All Nb–P bond lengths are 2.41 Å. P+2.50- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one P+2.50- atom. The P–P bond length is 2.11 Å.
NbP2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight P+2.50- atoms. There are a spread of Nb–P bond distances ranging from 2.58–2.65 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 5-coordinate geometry to five equivalent Nb5+ atoms. In the second P+2.50- site, P+2.50- is bonded to three equivalent Nb5+ and one P+2.50- atom to form a mixture of distorted edge and corner-sharing PNb3P tetrahedra. The P–P bond length is 2.21 Å.