The structure of lithium zirconate (Li6Zr2O7) has been solved by the single-crystal X-ray method. Li6Zr2O7is monoclinic, space group C2/c and cell parameters a = 10.440(4), b = 5.991(1), c = 10.204(2) Å, β = 100.25(3)°, Z = 8 (for the asymmetric unit Li3ZrO7/2). A least-squares refinement gave conventional and weighted R factors of 0.041 and 0.052, respectively. The structure is of the NaCl type and is characterized by an ordered anionic deficiency. As a consequence the coordination number of the Li atoms is 5, with the coordination geometry of a distorted square pyramid. Also, the oxygen octahedron around each Zr atom is significantly distorted. A comparison between Li6Zr2O7and Li2ZrO3, another phase of the NaCl type, shows that the structure of the former compound is more “open” than that of Li2ZrO3and, for this reason, a higher mobility of both the Li+and O2—ions can be expected for the former phase. These results are in agreement with conductivity measurements.
(1993). A Single-Crystal X-Ray Diffraction Study of Lithium Zirconate, Li6Zr2O7, a Solid-State Ionic Conductor [journal article - articolo]. In JOURNAL OF SOLID STATE CHEMISTRY. Retrieved from http://hdl.handle.net/10446/131055
A Single-Crystal X-Ray Diffraction Study of Lithium Zirconate, Li6Zr2O7, a Solid-State Ionic Conductor
Natali Sora, I.;
1993-01-01
Abstract
The structure of lithium zirconate (Li6Zr2O7) has been solved by the single-crystal X-ray method. Li6Zr2O7is monoclinic, space group C2/c and cell parameters a = 10.440(4), b = 5.991(1), c = 10.204(2) Å, β = 100.25(3)°, Z = 8 (for the asymmetric unit Li3ZrO7/2). A least-squares refinement gave conventional and weighted R factors of 0.041 and 0.052, respectively. The structure is of the NaCl type and is characterized by an ordered anionic deficiency. As a consequence the coordination number of the Li atoms is 5, with the coordination geometry of a distorted square pyramid. Also, the oxygen octahedron around each Zr atom is significantly distorted. A comparison between Li6Zr2O7and Li2ZrO3, another phase of the NaCl type, shows that the structure of the former compound is more “open” than that of Li2ZrO3and, for this reason, a higher mobility of both the Li+and O2—ions can be expected for the former phase. These results are in agreement with conductivity measurements.Pubblicazioni consigliate
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