2006
DOI: 10.1039/b610127e
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Crystal structure, electron density and diffusion path of the fast-ion conductor copper iodide CuI

Abstract: The crystal structure of copper iodide (CuI) has been studied at 300 K and 760 K using synchrotron X-ray powder diffraction data. An accurate electron density distribution of CuI has been obtained analyzing the data with a combination of the Rietveld method, a maximumentropy method (MEM) and MEM-based pattern fitting. The MEM electron-density map of the zinc-blende type c-CuI at 300 K indicated that the copper ions are located at the regular 4c position. It was found that the fluorite-type a-CuI at 760 K has a… Show more

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Cited by 52 publications
(59 citation statements)
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“…2 , where Cu cations assume the ¼, ¼, ¼ position of the cubic face centred unit cell whose lattice parameter is a = 0.599 nm zinc-blend type with Cu at the centre of a tetrahedron and I anions at vertices. This tetrahedron is formed by one I atom of cubic vertices and the three closer ones at cubic faces, in agreement with literature 14 .…”
Section: Resultssupporting
confidence: 91%
“…2 , where Cu cations assume the ¼, ¼, ¼ position of the cubic face centred unit cell whose lattice parameter is a = 0.599 nm zinc-blend type with Cu at the centre of a tetrahedron and I anions at vertices. This tetrahedron is formed by one I atom of cubic vertices and the three closer ones at cubic faces, in agreement with literature 14 .…”
Section: Resultssupporting
confidence: 91%
“…The high ionic conductivity of α‐CuI is attributed to the large spatial distribution of copper ions along the 111‐directions around their regular position; a diffusion pathway of mobile copper ions along the 100‐directions has been suggested . The Cu ion density in superionic α‐CuI has been found in an extended X‐ray absorption fine structure (EXAFS) study to peak at the tetrahedral locations but to be also substantial in the octahedral voids ; here a 111‐pathway for diffusion is suggested.…”
Section: Electrical Properties Of Cuimentioning
confidence: 89%
“…Cuprous iodide (CuI) has attracted a great deal of attention [1][2][3] because of its unusual properties such as wide band gap, negative spin-orbit splitting [4], anomalous diamagnetism behavior [5], and large ionicity [6]. CuI has three crystalline phases: a, b and c [7], and normally exists in the low-temperature c-phase with zinc blend structure.…”
Section: Introductionmentioning
confidence: 99%