TY  - JOUR
AU  - Mikhailova, Daria
AU  - Avdoshenko, Stanislav M.
AU  - Avdeev, Maxim
AU  - Hanfland, Michael
AU  - Schwarz, Ulrich
AU  - Prots, Yurii
AU  - Sarapulova, Angelina
AU  - Glazyrin, Konstantin
AU  - Dubrovinsky, Leonid
AU  - Senyshyn, Anatoliy
AU  - Engel, Jens
AU  - Ehrenberg, Helmut
AU  - Tsirlin, Alexander A.
TI  - Metallization without Charge Transfer in CuReO<sub>4</sub> Perrhenate under Pressure
JO  - Inorganic chemistry
VL  - 64
IS  - 12
SN  - 0020-1669
CY  - Washington, DC
PB  - American Chemical Society
M1  - PUBDB-2025-03881
SP  - 6010 - 6022
PY  - 2025
AB  - Using high-pressure synchrotron X-ray diffraction combined with Raman spectroscopy and density-functional calculations, we determined the sequence of the pressure-induced transformations in CuReO<sub>4</sub>. At 1.5 GPa, the lattice symmetry changes from I4<sub>1</sub>cd to I4<sub>1</sub>/a with the transformation of isolated ReO<sub>4</sub>-tetrahedra into infinite chains of ReO<sub>6</sub>-octahedra. The second, isosymmetric transition at 7 GPa leads to the formation of a NbO<sub>2</sub>-type structure with the octahedral oxygen coordination for both Cu<sup>1+</sup> and Re<sup>7+</sup> cations. Both transitions are of the first order and accompanied by discontinuities in the unit-cell volume of 7 and 14
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1021/acs.inorgchem.4c05051
UR  - https://bib-pubdb1.desy.de/record/637655
ER  -