Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 330, Issue -, Pages -Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2023.124459
Keywords
X-ray diffraction; Crystal structure; BVSE calculation; Migration paths
Ask authors/readers for more resources
The structure of a novel arsenate compound Na3Al3(AsO4)4 has been determined using X-ray diffraction. The crystal exhibits a monoclinic space group with suitable pathways for Na+ ion migration. The accuracy of the structural model was confirmed using various validation tools and density functional theory calculations.
Single crystals of the novel arsenate, Na3Al3(AsO4)4 have been isolated and their structure has been determined by X-ray diffraction experiment. Na3Al3(AsO4)4 crystallizes in the monoclinic space group C2/c with a = 19.837 (1) angstrom; b = 6.448(3) angstrom; c = 10.437(6) angstrom, beta = 91.986 (3)degrees and Z = 2. The structural model was confirmed by both bond valence sum (BVS), charge distribution (CHARDI) validation tools and density functional theory (DFT) method. The empirical activation energy for sodium migration channels within the crystal structure was estimated by the bond valence site energy landscape (BVSE) map method. With an energy barrier of 0.409 eV, the crystal structure features 3D networks of pathways suitable for Na+ ion migration.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available