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Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations

DOI: 10.1021/ic300236p DOI Help

Authors: David Santamarı́a-pérez (Universidad Complutense de Madrid, Spain) , Miriam Marqués (Universidad de Oviedo, Spain) , Raquel Chuliá-jordán (Universidad Complutense de Madrid, Spain) , José M. Menendez (Universidad de Oviedo, Spain) , Oscar Gomis (Universidad Politécnica de Valencia) , Javier Ruiz-fuertes (Universidad de Valencia, Spain) , Juan Angel Sans Tresserras (Universidad de Valencia) , Daniel Errandonea (Universidad de Valencia) , José M. Recio (Universidad de Oviedo, Spain)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Inorganic Chemistry , VOL 51 (9) , PAGES 5289 - 5298

State: Published (Approved)
Published: May 2012

Abstract: 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 P21/n) to an orthorhombic Ag2Se-type structure (space group P212121). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P21/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.

Subject Areas: Chemistry

Instruments: I15-Extreme Conditions

Added On: 09/12/2012 16:36

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