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In situ structure determination of the high-pressure phase of Fe3O4

Abstract The crystal structure of a high-pressure Fe3O4 phase was determined by in situ X-ray diffraction measurements at high pressure and temperature, using an imaging plate detector and monochromatic synchrotron X-radiation. The high-pressure phase has the Pbcm space group (CaMn2O4-type structure) with cell parameters a = 2.7992(3) Å, b = 9.4097(15) Å, and c = 9.4832(9) Å at 23.96 GPa and 823 K. Fe3+ occupies an octahedral site and Fe2+ is in an eightfold-coordinated site described as a bicapped trigonal prism. The high-pressure CaMn2P4-type Fe3O4 phase is about 6.5% more dense than the spinel form at 24 GPa.