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Yb3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a distorted see-saw-like geometry to four equivalent Sn atoms. There are two shorter (3.41 Å) and two longer (3.52 Å) Yb–Sn bond lengths. Sn is bonded to twelve equivalent Yb atoms to form a mixture of face and corner-sharing SnYb12 cuboctahedra.
Yb3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Yb3Sn framework. In the Yb3Sn framework, Yb is bonded in a linear geometry to two equivalent Sn atoms. Both Yb–Sn bond lengths are 2.96 Å. Sn is bonded to six equivalent Yb atoms to form corner-sharing SnYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.