A single-crystal X-ray diffraction study of lithium zirconate, Li[sub 6]Zr[sub 2]O[sub 7], a solid-state ionic conductor
- Universita di Brescia (Italy)
- National Inst. of Standards and Technology, Gaithersburg, MD (United States)
The structure of lithium zirconate (Li[sub 6]Zr[sub 2]O[sub 7]) has been solved by the single-crystal X-ray method. Li[sub 6]Zr[sub 2]O[sub 7] is monoclinic, space group C2/c and cell parameters a = 10.440(4), b = 5.991(1), c = 10.204(2) [angstrom], [beta] = 100.25(3)[degrees], Z = 8 (for the asymmetric unit Li[sub 3]ZrO[sub 7/2]). 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 Li[sub 6]Zr[sub 2]O[sub 7] and Li[sub 2]ZrO[sub 3], another phase of the NaCl type, shows that the structure of the former compound is more [open quotes]open[close quotes] than that of Li[sub 2]ZrO[sub 3] and, for this reason, a higher mobility of both the Li[sup +] and O[sup 2[minus]] ions can be expected for the former phase. These results are in agreement with conductivity measurements. 10 refs., 2 figs., 6 tabs.
- OSTI ID:
- 5726848
- Journal Information:
- Journal of Solid State Chemistry; (United States), Vol. 104:2; ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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25 ENERGY STORAGE
LITHIUM COMPOUNDS
CRYSTAL STRUCTURE
ZIRCONATES
COORDINATION NUMBER
IONIC CONDUCTIVITY
LATTICE PARAMETERS
LEAST SQUARE FIT
MONOCLINIC LATTICES
X-RAY DIFFRACTION
ALKALI METAL COMPOUNDS
COHERENT SCATTERING
CRYSTAL LATTICES
DIFFRACTION
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
MAXIMUM-LIKELIHOOD FIT
NUMERICAL SOLUTION
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SCATTERING
TRANSITION ELEMENT COMPOUNDS
ZIRCONIUM COMPOUNDS
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