Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study

Volume: 5, Issue: 4, Pages: 1408 - 1421
Published: Mar 4, 2014
Abstract
The electron density distributions in both polymorphs of the promising photovoltaic material iron disulfide have been determined by multipole modelling against state-of-the-art synchrotron X-ray diffraction data collected at 10 K using minute single crystals with dimensions less than 10 μm. Charge density analysis of FeS2 pyrite and marcasite offers a unique opportunity to relate local atomic properties, such as 2-center chemical bonding, atomic...
Paper Details
Title
Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study
Published Date
Mar 4, 2014
Volume
5
Issue
4
Pages
1408 - 1421
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