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.
Single crystals of a new family of layered lanthanide oxychlorides, BaLnOCl (Ln = Gd-Lu), have been synthesized from a molten barium flux. This family crystallizes in the space group I4/mmm (No. 139; Z = 2) with lattice parameters a = 4.3384(1)-4.4541(1) Å and c = 24.5108(7)-24.8448(9) Å. BaLnOCl phases are built up of two different blocks: a perovskite double layer of stoichiometry BaLnO formed by corner-connected LnO tetragonal bipyramids and a puckered rock-salt-like interlayer of composition BaCl. A complete structural study along with bond-valence-sum calculations shows that, for lanthanides larger than gadolinium, the structure becomes unstable. Density functional theory calculations show that the valence-band edge is dominated by oxygen orbitals, whereas the conduction band forms from Ba 5d orbitals. The synthesis of this family suggests a route to other potential multianion phases.
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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.