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

Nathaniel W FalbJennifer N NeuTiglet BesaraJeffrey B WhalenDavid J SinghTheo Siegrist

Published in: Inorganic chemistry (2019)

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, c = 5.6240(1) Å, and Z = 2. The structure comprises [CrN3]5- trigonal planar units and [HBa6]11+ octahedral units. The presence of anionic hydrogen in the structure has been verified by 1H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba3CrN3. The two d-electrons of Cr4+ are located in the nonbonding d z2 orbital, rendering Ba3CrN3H nonmagnetic and insulating.

Keyphrases

density functional theory
quantum dots
visible light
magnetic resonance
high resolution
molecular dynamics
mass spectrometry
risk assessment
reduced graphene oxide
room temperature
gold nanoparticles
health risk
climate change
human health
crystal structure