Abstract
The structure of Li 6Zr 2O 7, Fw 336.08, has been determined ab initio using Patterson methods on X-ray powder diffraction data and refined using a combination of powder X-ray and neutron diffraction data. Li 6Zr 2O 7 crystallizes in the monoclinic space group C2/ c with a = 10.4428(1), b = 5.9877(1), c = 10.2014(1)Å, β = 100.266(1)°, V = 627.67(1)Å 3, Z = 4, and D c = 3.56 g cm -3. The structure is based on a distorted ccp oxygen array with 1 8 of the oxygens missing. Zr and Li adopt a rock salt distribution with Zr in six-coordinate sites but with Li in five-coordinate square pyramidal sites arising from the anion vacancy. The Zr octahedra are arranged in edge-sharing pairs which corner-share with other pairs to give the three-dimensional structure. The lithium square-based pyramids which share edges with the Zr octahedra are arranged in clusters around the anion vacancy. The structure possesses some similarity to the hcp-based ramsdellite structure; the two structures are compared. The final R factors for the combined refinement are R wp = 10.76%, R ex = 5.01%, χ 2 = 4.60 for 53 basic variables with 11,895 observations, corresponding to 535 X-ray and 1264 neutron reflections.
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