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

2018

DOI: 10.26434/chemrxiv.7418429

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

Nathaniel W. Falb¹,

Jennifer Neu²,

Tiglet Besara

et al.

Abstract: Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

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

et al. 2019

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

Abstract: Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

Cited by 1 publication

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

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

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