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 [Sc^IIIZr^IV(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 Cu_1.92(1)ScZr(PO₄)₃, which is consistent with the low-level presence of Cu²⁺ exclusively in the M2 site.

Formula: Cu_1.92ScZr(PO₄)₃ at 100, 200 and 300 K


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

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

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

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