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BeS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent S2- atoms to form corner-sharing BeS4 tetrahedra. All Be–S bond lengths are 2.11 Å. S2- is bonded to four equivalent Be2+ atoms to form corner-sharing SBe4 tetrahedra.
Be3S crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Be3S sheets oriented in the (0, 0, 1) direction. Be is bonded in a distorted linear geometry to two equivalent S atoms. Both Be–S bond lengths are 2.22 Å. S is bonded in a hexagonal planar geometry to six equivalent Be atoms.