Structural study, CHARDI and BVS validation and ionic migration pathways of a new lyonsite (Na1/3Li2/3)(Li2,Cr)(MoO4)3

The title compound, (Na1/3Li2/3)(Li2,Cr)(MoO4)3, was prepared by solid-state reaction and characterized by X-ray diffraction. The compound crystallizes in the orthorhombic space group Pnma with a = 5.100(2) Å, b = 10.483(2) Å, c = 17.458(3) Å, V = 933.3(4) Å3, Z = 2, R(F2) = 3.53%, Rw(F2) = 7.96%, S...

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Bibliographic Details
Published in:Journal of solid state chemistry 2019-04, Vol.272, p.244-248
Main Authors: Sonni, M., Zid, M.F., Issaoui, C.
Format: Article
Language:English
Subjects:
CHARDI and BVS validation
Crystal structure
Pathways transport simulation
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Summary:The title compound, (Na1/3Li2/3)(Li2,Cr)(MoO4)3, was prepared by solid-state reaction and characterized by X-ray diffraction. The compound crystallizes in the orthorhombic space group Pnma with a = 5.100(2) Å, b = 10.483(2) Å, c = 17.458(3) Å, V = 933.3(4) Å3, Z = 2, R(F2) = 3.53%, Rw(F2) = 7.96%, S= 1.042. Its structure is isotypic to Li3Cr(MoO4)3 which has interesting magnetic and conductive proprieties [1,2]. We are interested in this work to its structural investigation and CHARDI and BVS validation. The BVS model is extended to simulate the ionic migration pathways of alkali cations in the anionic framework. Presentation of migration pathways of Li+ cation along the a axis for (Na1/3Li2/3) (Li2Cr)(MoO4)3. [Display omitted] •A new Lyonsite-type structure (Na0.3Li0.7)(Li2Cr)(MoO4)3 was grown by solid state reaction.•Its crystal structure was determined by single-crystal X-ray diffraction.•Li+ migration pathway was probed by the BVS model and compared to Li3Cr(MoO4)3.
ISSN:0022-4596
1095-726X
DOI:10.1016/j.jssc.2019.02.009