The nitride-hydride BaCrNH was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. BaCrNH crystallizes in the hexagonal space group P6/ m (Nr 176), with the lattice parameters a = 8.0270(2) Å, c = 5.6240(1) Å, and Z = 2. The structure comprises [CrN] trigonal planar units and [HBa] octahedral units. The presence of anionic hydrogen in the structure has been verified by H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus BaCrN. The two d-electrons of Cr are located in the nonbonding d orbital, rendering BaCrNH nonmagnetic and insulating.
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