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Crystal structure solution of a high-pressure polymorph of scintillating MgMoO4 and its electronic structure

Abstract: The structure of the potentially scintillating high-pressure phase of [Beta] - MgMoO 4 ( ? - MgMoO 4 ) has been solved by means of high-pressure single-crystal x-ray diffraction. The phase transition occurs above 1.5 GPa and involves an increase of the Mo coordination from fourfold to sixfold accommodated by a rotation of the polyhedra and a concommitant bond stretching resulting in an enlargement of the c axis. A previous high-pressure Raman study had proposed such changes with a symmetry change to space group P 2 / c . Here it has been found that the phase transition is isosymmetrical ( C 2 / m -> C 2 / m ). The bulk moduli and the compressibilities of the crystal axes of both the low- and the high-pressure phase, have been obtained from equation of state fits to the pressure evolution of the unit-cell parameters which were obtained from powder x-ray diffraction up to 12 GPa. The compaction of the crystal structure at the phase transition involves a doubling of the bulk modulus B 0 changing from 60.3(1) to 123.7(8) GPa and a change of the most compressible crystal axis from the (0, b , 0) direction in [Beta] - MgMoO 4 to the ( 0.9 a , 0, 0.5 a ) direction in ? - MgMoO 4 . The lattice dynamical calculations performed here on ? - MgMoO 4 served to explain the Raman spectra observed for the high-pressure phase of [Beta] - MgMoO 4 in a previous work demonstrating that the use of internal modes arguments in which the MoO n polyhedra are considered as separate vibrational units fails at least in this molybdate. The electronic structure of ? - MgMoO 4 was also calculated and compared with the electronic structures of [Beta] - MgMoO 4 and MgWO 4 shedding some light on why MgWO 4 is a much better scintillator than any of the phases of MgMoO 4 . These calculations yielded for ? - MgMoO 4 a Y 2 ? -> ? indirect band gap of 3.01 eV in contrast to the direct bandgaps of [Beta] - MgMoO 4 (3.58 eV at ? ) and MgWO 4 (3.32 eV at Z ).

 Fuente: Physical Review B, 2022, 106, 064101

 Editorial: American Physical Society

 Año de publicación: 2022

 Nº de páginas: 8

 Tipo de publicación: Artículo de Revista

 DOI: 10.1103/PhysRevB.106.064101

 ISSN: 1098-0121,1550-235X,2469-9950,2469-9969

 Proyecto español: PID2019-106383GB-C41/43

 Url de la publicación: https://doi.org/10.1103/PhysRevB.106.064101