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- W2081880573 abstract "The title compound, with nominal formula Cu 2 ScZr(PO 4 ) 3 , has a beige coloration and displays fast Cu + cation conduction at elevated temperatures. It adopts a NASICON-type structure in the space group R overline{3} c . The examined crystal was an obverse–reverse twin with approximately equal twin components. The [Sc III Zr IV (PO 4 ) 3 ] 2− framework is composed of corner-sharing Sc/ZrO 6 octahedra and PO 4 tetrahedra. The Sc and Zr atoms are disordered on one atomic site on a crystallographic threefold axis. The P atom of the phosphate group lies on a crystallographic twofold axis. Nonframework Cu + cations occupy three positions. Two of the Cu + positions generate an approximately circular distribution around a site of overline{3} symmetry, referred to as the M 1 site in the NASICON-type structure. The other Cu + position is situated close to the twofold symmetric M 2 site, displaced into a position with a distorted square-based pyramidal coordination geometry. The structure has been determined at 100, 200 and 300 K. Changes in the refined site-occupancy factors of the Cu + positions suggest increased mobility of Cu + around the circular orbit close to the M 1 site at room temperature, but no movement into or out of the M 2 site. Free refinement of the Cu site-occupancy factors suggests that the formula of the crystal is Cu 1.92(1) ScZr(PO 4 ) 3 , which is consistent with the low-level presence of Cu 2+ exclusively in the M 2 site." @default.
- W2081880573 created "2016-06-24" @default.
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- W2081880573 date "2013-01-12" @default.
- W2081880573 modified "2023-09-26" @default.
- W2081880573 title "Copper scandium zirconium phosphate: occupancy of the<i>M</i>1 and<i>M</i>2 sites in the temperature range 100–300 K" @default.
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- W2081880573 doi "https://doi.org/10.1107/s0108270113000553" @default.
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