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PbSe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Pb–Se bond lengths are 3.28 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.
PbSe crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two PbSe sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a single-bond geometry to five equivalent Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.83–3.21 Å. Se2- is bonded to five equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SePb5 square pyramids.
PbSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Se bond lengths are 3.11 Å. Se2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
PbSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pb4+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Pb–Se bond lengths are 3.22 Å. Se2- is bonded in a 5-coordinate geometry to four equivalent Pb4+ and one Se2- atom. The Se–Se bond length is 2.41 Å.