Journal
INORGANIC CHEMISTRY
Volume 51, Issue 9, Pages 5289-5298Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic300236p
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Funding
- Spanish Consolider Ingenio Program [CDS2007-00045]
- Spanish MICCIN [CTQ2009-14596-C02-01/02, MAT2010-21270-C04-01]
- Comunidad de Madrid
- European Social Fund [S2009/PPQ-1551 4161893]
- Vicerrectorado de Investigacion y Desarrollo de la UPV [PAID-06-11, PAID-05-11, UPV2012-1469, UPV2012-2682]
- Principado de Asturias
- FICYT [POST 10-54]
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Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag2S, up to 18 GPa in order to investigate its high-pressure structural behavior. They have been complemented by ab initio electronic structure calculations. From our experimental data, we have determined that two different high-pressure phase transitions take place at 5 and 10.5 GPa. The first pressure-induced transition is from the initial anti-PbCl2-like monoclinic structure (space group P2(1)/n) to an orthorhombic Ag2Se-type structure (space group P2(1)2(1)2(1)). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P2(1)/n phase has been found, which is a slight modification of the low-pressure structure (Co2Si-related structure). The initial monoclinic phase was fully recovered after decompression. Density functional and, in particular, GGA+U calculations present an overall good agreement with the experimental results in terms of the high-pressure sequence, cell parameters, and their evolution with pressure.
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