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Ta2H crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of one Ta2H sheet oriented in the (0, 0, 1) direction. Ta is bonded in a water-like geometry to two equivalent H atoms. Both Ta–H bond lengths are 1.94 Å. H is bonded to four equivalent Ta atoms to form distorted corner-sharing HTa4 tetrahedra.
Ta2H crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ta2H sheet oriented in the (0, 0, 1) direction. Ta is bonded in a bent 120 degrees geometry to two equivalent H atoms. Both Ta–H bond lengths are 1.91 Å. H is bonded to four equivalent Ta atoms to form corner-sharing HTa4 tetrahedra.