Materials Data on NbPSe by Materials Project
NbPSe crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent Se2- atoms. All Nb–P bond lengths are 2.61 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Nb–Se bond lengths. P3- is bonded in a 6-coordinate geometry to four equivalent Nb5+ and two equivalent P3- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) P–P bond lengths. Se2- is bonded to four equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing SeNb4 tetrahedra.
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