Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 2 (February 2013)

inorganic compounds

Acta Cryst. (2013). C69, 105-110    [ doi:10.1107/S0108270113000553 ]

Copper scandium zirconium phosphate: occupancy of the M1 and M2 sites in the temperature range 100-300 K

A. D. Bond and T. E. Warner

Abstract: The title compound, with nominal formula Cu2ScZr(PO4)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 [ScIIIZrIV(PO4)3]2- framework is composed of corner-sharing Sc/ZrO6 octa­hedra and PO4 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 M1 site in the NASICON-type structure. The other Cu+ position is situated close to the twofold symmetric M2 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 M1 site at room temperature, but no movement into or out of the M2 site. Free refinement of the Cu site-occupancy factors suggests that the formula of the crystal is Cu1.92(1)ScZr(PO4)3, which is consistent with the low-level presence of Cu2+ exclusively in the M2 site.

Formula: Cu1.92ScZr(PO4)3 at 100, 200 and 300 K

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Structure factor file (CIF format) (22.1 kbytes)
[ doi:10.1107/S0108270113000553/ku3084I_100Ksup2.hkl ]
Contains datablock I_100K

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Structure factor file (CIF format) (22.1 kbytes)
[ doi:10.1107/S0108270113000553/ku3084I_200Ksup3.hkl ]
Contains datablock I_200K

hkldisplay filedownload file

Structure factor file (CIF format) (22.1 kbytes)
[ doi:10.1107/S0108270113000553/ku3084I_300Ksup4.hkl ]
Contains datablock I_300K


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