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VH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All V–H bond lengths are 1.83 Å. H1- is bonded to four equivalent V2+ atoms to form a mixture of corner and edge-sharing HV4 tetrahedra.
HV1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded to six equivalent H atoms to form a mixture of edge and corner-sharing VH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–H bond lengths are 1.97 Å. H is bonded to six equivalent V atoms to form a mixture of edge and corner-sharing HV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
V2H is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2H sheet oriented in the (0, 0, 1) direction. V is bonded in a 3-coordinate geometry to three equivalent H atoms. There is one shorter (1.79 Å) and two longer (2.08 Å) V–H bond length. H is bonded to six equivalent V atoms to form edge-sharing HV6 octahedra.
V2H is Calaverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent H atoms. There is one shorter (1.80 Å) and two longer (2.08 Å) V–H bond length. H is bonded to six equivalent V atoms to form edge-sharing HV6 octahedra.
HV1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to six equivalent H atoms to form a mixture of face, edge, and corner-sharing VH6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–H bond lengths are 2.00 Å. H is bonded to six equivalent V atoms to form a mixture of distorted edge and corner-sharing HV6 pentagonal pyramids.