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NbPt2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NbPt2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. All Nb–Pt bond lengths are 2.81 Å. Pt2- is bonded to three equivalent Nb4+ atoms to form a mixture of distorted corner and edge-sharing PtNb3 cuboctahedra.
NbPt2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb4+ is bonded in a distorted q6 geometry to ten equivalent Pt2- atoms. There are eight shorter (2.83 Å) and two longer (2.88 Å) Nb–Pt bond lengths. Pt2- is bonded to five equivalent Nb4+ and seven equivalent Pt2- atoms to form a mixture of distorted corner, edge, and face-sharing PtNb5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.82–2.86 Å.