Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

Falb, Nathaniel W.; Neu, Jennifer; Besara, Tiglet; Whalen, Jeffrey B.; Singh, David J.; Siegrist, T.

doi:10.26434/chemrxiv.7418429.v1

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2019

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“…We have investigated molten barium and barium/magnesium fluxes for their ability to simultaneously dissolve multiple anions, leading to new compounds such as Ba 2 TeO, Ba 3 Ln 2 O 5 Cl 2 (Ln = Gd to Lu), and Ba 3 Yb 2 O 5 Te. − Since nitrides as well as hydrides are soluble in molten alkaline earth fluxes, we attempted to synthesize novel phases combining anionic nitrogen and hydrogen. In one of our reactions, greenish crystals with hexagonal habit were found, with composition Ba 3 CrN 3 H …”

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confidence: 64%

Ba₃CrN₃H: A New Nitride-Hydride with Trigonal Planar Cr⁴⁺

et al. 2019

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The nitride-hydride Ba3CrN3H was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. Ba3CrN3H crystallizes in the hexagonal space group P63/m (Nr 176), with the lattice parameters a = 8.0270(2) Å and c = 5.6240(1) Å, Z=2. The structure comprises [CrN3] 5trigonal planar units, and [HBa6] 11+ octahedral units. The presence of anionic hydrogen in the structure has been verified by 1 H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba3CrN3. The two d-electrons of Cr 4+ are located in the non-bonding dz 2 orbital, rendering Ba3CrN3H non-magnetic and insulating.

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