Abstract
Vibrational spectra (Raman 4000-95 cm−1 and mid-IR 4000-400 cm−1) of the atacamite-structure Ni2(OH)3Cl, including a rarely reported kind of asymmetric trimetric hydrogen bond, as a member of the geometrically frustrated material series and its deuteride Ni2(OD)3Cl are, to the best of our knowledge, reported for the first time and analyzed at room temperature. Through a comparative study of four spectra according to their crystal structural parameters, we assign OH stretching modes v(OH) in a functional group region (3700-3400 cm−1) and their deformation modes δ(NiOH/D) in the correlation peak region (900-600 cm−1) with the corresponding mode frequency ratios ωv(OD)/ωv(OH)≈73% and ωδ(NiOD)/ωδ(NiOH)≈75%, and further self-consistently suggest NiO and Ni-Cl related modes in the fingerprint region (500-200 cm−1 and 200-0 cm−1, respectively) by use of the unified six-ligand NiO5Cl and NiO4Cl2 frames. This report may contribute to the spectral analysis of other hydroxyl transition-metal halides and to the understanding of the fundamental physics of their exotic magnetic geometrical frustration property from the spectral changes around the corresponding low transition temperatures.
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