NbPSe crystallizes in the orthorhombic Immm space group. Nb(1) is bonded in a 8-coordinate geometry to four equivalent P(1) and four equivalent Se(1) atoms. P(1) is bonded in a 6-coordinate geometry to four equivalent Nb(1) and two equivalent P(1) atoms. Se(1) is bonded to four equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing SeNb4 tetrahedra.
NbPSe crystallizes in the orthorhombic Immm space group. Nb(1) is bonded in a 8-coordinate geometry to four equivalent P(1) and four equivalent Se(1) atoms. All Nb(1)-P(1) bond lengths are 2.61 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Nb(1)-Se(1) bond lengths. P(1) is bonded in a 6-coordinate geometry to four equivalent Nb(1) and two equivalent P(1) atoms. There is one shorter (2.27 Å) and one longer (2.59 Å) P(1)-P(1) bond length. Se(1) is bonded to four equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing SeNb4 tetrahedra.