American Physical Society, Physical review B, 2(88)
DOI: 10.1103/physrevb.88.024117
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Contrary to previous studies that identified the ground state crystal structure of the entire R3Co series (R is a rare earth) as orthorhombic Pnma, we show that Y3Co undergoes a structural phase transition at Ttв‰160 K. Single crystal neutron diffraction data reveal that at Tt the trigonal prisms formed by a cobalt atom and its six nearest-neighbor yttrium atoms experience distortions accompanied by notable changes of the Y-Co distances. The formation of the low-temperature phase is accompanied by a pronounced lattice distortion and anomalies seen in heat capacity and resistivity measurements. Density functional theory calculations reveal a dynamical instability of the Pnma structure of Y3Co. In particular, a transversal acoustic phonon mode along the (00ξ) direction has imaginary frequencies at ξ